1-methyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 610310
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)17-11-18(23(3)22-17)20(26)21-12-15-7-4-5-8-16(15)13-24-10-6-9-19(24)25/h4-5,7-8,11,14H,6,9-10,12-13H2,1-3H3,(H,21,26)
• InChIKey: BQTFNCVZROPFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.387388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8900065
• LogD (pH = 7.4): 1.8900819
• Log P: 1.8900828
• 摩尔折射率: 112.9287 cm^3
• 极化性: 38.30201 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.11
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6