N-cyclopropyl-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-1,3-benzodiazole-4-carboxamide

• ChemBase编号: 496980
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: C(=O)(c1c2nc([nH]c2ccc1)C)N(Cc1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C17H19N5O/c1-11-19-14-5-3-4-13(16(14)20-11)17(23)22(12-6-7-12)10-15-18-8-9-21(15)2/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,19,20)
• InChIKey: JXOUISLODBCCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-1,3-benzodiazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-methyl-N-[(1-methylimidazol-2-yl)methyl]-1H-1,3-benzodiazole-4-carboxamide
• 别名: N-cyclopropyl-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.499325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3074804
• LogD (pH = 7.4): 1.0281751
• Log P: 1.0489713
• 摩尔折射率: 87.2833 cm^3
• 极化性: 34.048298 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: -0.05
• LOG S: -2.72
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4