N,2-dimethyl-1-phenyl-N-(1H-pyrazol-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 687120
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)N(Cc1n[nH]cc1)C)c2)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(n2c1ccccc1)C)Cc1n[nH]cc1
• InChI: InChI=1S/C20H19N5O/c1-14-22-18-12-15(20(26)24(2)13-16-10-11-21-23-16)8-9-19(18)25(14)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,21,23)
• InChIKey: KUCOSSNPWLPQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-1-phenyl-N-(1H-pyrazol-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-1-phenyl-N-(1H-pyrazol-3-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N,2-dimethyl-1-phenyl-N-(1H-pyrazol-3-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.185405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5561647
• LogD (pH = 7.4): 2.6706316
• Log P: 2.6723247
• 摩尔折射率: 111.0524 cm^3
• 极化性: 39.61936 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.41
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4