4-chloro-1,3-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 791829
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1n(C)nc(c1Cl)C)Cc1cccnc1
• InChI: InChI=1S/C17H20ClN5O2/c1-11-15(18)16(22(2)21-11)17(25)23(9-12-4-3-7-19-8-12)10-13-5-6-14(24)20-13/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,20,24)/t13-/m0/s1
• InChIKey: WYGDGHOPTPMQBK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,3-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2,5-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 4-chloro-1,3-dimethyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.133066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.097663045
• LogD (pH = 7.4): 0.16893733
• Log P: 0.16994779
• 摩尔折射率: 105.5218 cm^3
• 极化性: 35.716084 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.34
• LOG S: -0.7
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5