N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-1-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 467090
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: n1(C(=O)c2c(NC(=O)c3n(ccn3)C)cccc2)cnc2c1cccc2
• Canonical SMILES: O=C(c1nccn1C)Nc1ccccc1C(=O)n1cnc2c1cccc2
• InChI: InChI=1S/C19H15N5O2/c1-23-11-10-20-17(23)18(25)22-14-7-3-2-6-13(14)19(26)24-12-21-15-8-4-5-9-16(15)24/h2-12H,1H3,(H,22,25)
• InChIKey: FWVDTLSTCKJIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-1-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[2-(1,3-benzodiazole-1-carbonyl)phenyl]-1-methylimidazole-2-carboxamide
• 别名: N-[2-(1H-benzimidazol-1-ylcarbonyl)phenyl]-1-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.381119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0071392
• LogD (pH = 7.4): 2.008105
• Log P: 2.0081234
• 摩尔折射率: 97.7715 cm^3
• 极化性: 37.307114 Å^3
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.42
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3