N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 471596
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c2c(CNC(=O)c3n(nc(c3)C)CC)cccn2)cnc2c1cccc2
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cccnc1n1cnc2c1cccc2)C
• InChI: InChI=1S/C20H20N6O/c1-3-26-18(11-14(2)24-26)20(27)22-12-15-7-6-10-21-19(15)25-13-23-16-8-4-5-9-17(16)25/h4-11,13H,3,12H2,1-2H3,(H,22,27)
• InChIKey: WLGZEANFOMTEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.339523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0079765
• LogD (pH = 7.4): 2.1505227
• Log P: 2.1527524
• 摩尔折射率: 124.8274 cm^3
• 极化性: 39.79323 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.2
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5