(2S)-N,1-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 609351
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)([C@H]1N(CCC1)C)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN1CCC[C@H]1C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C17H22N4O/c1-19-11-3-5-16(19)17(22)20(2)13-14-6-8-15(9-7-14)21-12-4-10-18-21/h4,6-10,12,16H,3,5,11,13H2,1-2H3/t16-/m0/s1
• InChIKey: FQCVEYJKOIZPSZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N,1-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N,1-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: N,1-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8069879
• LogD (pH = 7.4): 0.96410006
• Log P: 1.7366077
• 摩尔折射率: 87.9489 cm^3
• 极化性: 34.146484 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -1.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4