3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 423467
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(c2c(CNC(=O)CCc3n[nH]c(c3C)C)cccn2)cncc1
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C17H20N6O/c1-12-13(2)21-22-15(12)5-6-16(24)20-10-14-4-3-7-19-17(14)23-9-8-18-11-23/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: NWAFLBAXOVBQPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.098978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7765421
• LogD (pH = 7.4): 1.2039282
• Log P: 1.2278016
• 摩尔折射率: 102.8576 cm^3
• 极化性: 34.35458 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.15
• LOG S: -3.0
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6