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

• ChemBase编号: 793898
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)C)CC)n(ccn1)C
• Canonical SMILES: CCN(C(=O)c1nccn1C)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C17H21N5O/c1-4-22(17(23)16-18-8-10-21(16)3)9-7-15-19-13-6-5-12(2)11-14(13)20-15/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,19,20)
• InChIKey: VCGLKFYOTVVJHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.075915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5034765
• LogD (pH = 7.4): 1.9349426
• Log P: 1.945129
• 摩尔折射率: 89.5978 cm^3
• 极化性: 34.78334 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.13
• LOG S: -2.43
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5