N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 464644
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1cccnc1n1cncc1)C
• InChI: InChI=1S/C17H20N6O/c1-3-8-23-11-15(13(2)21-23)17(24)20-10-14-5-4-6-19-16(14)22-9-7-18-12-22/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,20,24)
• InChIKey: VAUDBOIVHSVZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.398367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8993908
• LogD (pH = 7.4): 1.326673
• Log P: 1.3505454
• 摩尔折射率: 113.5182 cm^3
• 极化性: 34.143917 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.51
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6