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

• ChemBase编号: 511474
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1ccccn1)C[C@@H]1CCC(=O)N1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)10-17-11-18(24(3)23-17)20(27)25(12-15-6-4-5-9-21-15)13-16-7-8-19(26)22-16/h4-6,9,11,14,16H,7-8,10,12-13H2,1-3H3,(H,22,26)/t16-/m0/s1
• InChIKey: OFCWAANDHCOPDU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(2-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.749673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.061743
• LogD (pH = 7.4): 1.07927
• Log P: 1.0794986
• 摩尔折射率: 113.9713 cm^3
• 极化性: 39.261345 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.38
• LOG S: -0.72
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7