1-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 754159
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H19N5O2/c1-21-9-10-23-18(21)15(12-20-23)17(25)19-11-13-4-6-14(7-5-13)22-8-2-3-16(22)24/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,19,25)
• InChIKey: MWRLQELANUJPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: 1-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}pyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: 1-methyl-N-[4-(2-oxopyrrolidin-1-yl)benzyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.228152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2129104
• LogD (pH = 7.4): 1.21291
• Log P: 1.2129107
• 摩尔折射率: 104.1132 cm^3
• 极化性: 34.87454 Å^3
• 极化表面积: 71.64 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.19
• 极化表面积: 71.64 Å^2
• 可自由旋转的化学键: 4