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

• ChemBase编号: 860777
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c2c(CNC(=O)c3[nH]nc(c3C)CC)cccn2)cnc2c1cccc2
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C20H20N6O/c1-3-15-13(2)18(25-24-15)20(27)22-11-14-7-6-10-21-19(14)26-12-23-16-8-4-5-9-17(16)26/h4-10,12H,3,11H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: SNSYINWFGJYTSQ-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}-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.799644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7414486
• LogD (pH = 7.4): 2.883979
• Log P: 2.8862257
• 摩尔折射率: 114.5309 cm^3
• 极化性: 39.796852 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.89
• LOG S: -3.44
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5