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1-(diphenylmethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
370887
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Molecular Formular:
C21H19N5OS
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Molecular Mass:
389.47346
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Monoisotopic Mass:
389.13103125
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SMILES and InChIs
SMILES:
n1(nnc(c1)C(=O)NCc1nc(sc1)C)C(c1ccccc1)c1ccccc1
Canonical SMILES:
Cc1scc(n1)CNC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C21H19N5OS/c1-15-23-18(14-28-15)12-22-21(27)19-13-26(25-24-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,13-14,20H,12H2,1H3,(H,22,27)
InChIKey:
HFPLYQXNKYYYSG-UHFFFAOYSA-N
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Cite this record
CBID:370887 http://www.chembase.cn/molecule-370887.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(diphenylmethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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1-(diphenylmethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
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Synonyms
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1-(diphenylmethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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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11.500427
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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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3.5759182
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LogD (pH = 7.4)
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3.5768695
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Log P
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3.5769126
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Molar Refractivity
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119.5564 cm3
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Polarizability
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41.0166 Å3
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Polar Surface Area
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72.7 Å2
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Rotatable Bonds
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6
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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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2.65
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LOG S
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-5.97
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Polar Surface Area
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72.7 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent