1-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 825739
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)16-11-17(22(3)21-16)19(25)20-12-14-6-8-15(9-7-14)23-10-4-5-18(23)24/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,20,25)
• InChIKey: VZPOIKNAHYBQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.403829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8234919
• LogD (pH = 7.4): 1.8235672
• Log P: 1.8235682
• 摩尔折射率: 108.0937 cm^3
• 极化性: 36.45378 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5