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(2S)-N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
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ChemBase ID:
370123
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Molecular Formular:
C17H23N5O2
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Molecular Mass:
329.39682
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Monoisotopic Mass:
329.185175
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SMILES and InChIs
SMILES:
C(=O)(N1[C@H](COC)CCC1)Nc1cc(n2cnnc2)ccc1CC
Canonical SMILES:
COC[C@@H]1CCCN1C(=O)Nc1cc(ccc1CC)n1cnnc1
InChI:
InChI=1S/C17H23N5O2/c1-3-13-6-7-14(21-11-18-19-12-21)9-16(13)20-17(23)22-8-4-5-15(22)10-24-2/h6-7,9,11-12,15H,3-5,8,10H2,1-2H3,(H,20,23)/t15-/m0/s1
InChIKey:
SNZYYYGWJYRTAM-HNNXBMFYSA-N
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Cite this record
CBID:370123 http://www.chembase.cn/molecule-370123.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
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IUPAC Traditional name
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(2S)-N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
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Synonyms
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(2S)-N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-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)
H Donor
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1
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LogD (pH = 5.5)
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1.503919
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LogD (pH = 7.4)
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1.5040524
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Log P
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1.5040547
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Molar Refractivity
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105.4526 cm3
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Polarizability
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35.329033 Å3
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Polar Surface Area
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72.28 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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Acid pKa
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13.253196
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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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Log P
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1.04
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LOG S
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-2.49
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Polar Surface Area
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72.28 Å2
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Rotatable Bonds
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5
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H Acceptors
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent