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

• ChemBase编号: 682047
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: n1(c2c(CNC(=O)c3n(ncc3Cl)CC)cccn2)cnc2c1cccc2
• Canonical SMILES: CCn1ncc(c1C(=O)NCc1cccnc1n1cnc2c1cccc2)Cl
• InChI: InChI=1S/C19H17ClN6O/c1-2-26-17(14(20)11-24-26)19(27)22-10-13-6-5-9-21-18(13)25-12-23-15-7-3-4-8-16(15)25/h3-9,11-12H,2,10H2,1H3,(H,22,27)
• InChIKey: OVQOVCIXAFWHGU-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-ethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4-chloro-2-ethylpyrazole-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-4-chloro-1-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.210192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.480765
• LogD (pH = 7.4): 2.623198
• Log P: 2.625427
• 摩尔折射率: 125.0407 cm^3
• 极化性: 39.946785 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: 1.67
• LOG S: -3.4
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5