N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4-chloro-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 335171
• 分子式: C18H15ClN6O
• 平均质量: 366.8043
• 单一同位素质量: 366.09958681
• SMILES: n1(c2c(CNC(=O)c3n(ncc3Cl)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1c(Cl)cnn1C)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C18H15ClN6O/c1-24-16(13(19)10-23-24)18(26)21-9-12-5-4-8-20-17(12)25-11-22-14-6-2-3-7-15(14)25/h2-8,10-11H,9H2,1H3,(H,21,26)
• InChIKey: CWCFOZJMGDQURQ-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}-4-chloro-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4-chloro-2-methylpyrazole-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-4-chloro-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.227492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.123957
• LogD (pH = 7.4): 2.26639
• Log P: 2.268619
• 摩尔折射率: 120.2921 cm^3
• 极化性: 38.108032 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4