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

• ChemBase编号: 581363
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1nn(c(c1)c1ccccc1)C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5O/c1-25-18(14-7-3-2-4-8-14)13-17(24-25)20(26)21-12-11-19-22-15-9-5-6-10-16(15)23-19/h2-10,13H,11-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: DTFIUDKHTUSMCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.522702
• LogD (pH = 7.4): 2.7455637
• Log P: 2.7494094
• 摩尔折射率: 111.1277 cm^3
• 极化性: 40.316612 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.52
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5