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1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
320773
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Molecular Formular:
C22H23ClFN5O
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Molecular Mass:
427.9023232
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Monoisotopic Mass:
427.15751628
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SMILES and InChIs
SMILES:
c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCN1CC(CC1)c1ccccc1
Canonical SMILES:
Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCCN1CCC(C1)c1ccccc1
InChI:
InChI=1S/C22H23ClFN5O/c23-20-12-19(24)7-6-18(20)14-29-15-21(26-27-29)22(30)25-9-11-28-10-8-17(13-28)16-4-2-1-3-5-16/h1-7,12,15,17H,8-11,13-14H2,(H,25,30)
InChIKey:
CYCPXICPAKYMRM-UHFFFAOYSA-N
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Cite this record
CBID:320773 http://www.chembase.cn/molecule-320773.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
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Synonyms
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1-(2-chloro-4-fluorobenzyl)-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.706393
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.2448264
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LogD (pH = 7.4)
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3.0189192
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Log P
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3.8748353
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Molar Refractivity
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126.682 cm3
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Polarizability
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43.386345 Å3
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Polar Surface Area
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63.05 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.95
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LOG S
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-5.52
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Polar Surface Area
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63.05 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent