N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 863733
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n(ccn1)C)CN(C(=O)c1ccc(n2cnnc2)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)n1cnnc1)Cc1nccn1C
• InChI: InChI=1S/C17H20N6O/c1-3-9-22(11-16-18-8-10-21(16)2)17(24)14-4-6-15(7-5-14)23-12-19-20-13-23/h4-8,10,12-13H,3,9,11H2,1-2H3
• InChIKey: BHMGZYFTORLEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-propyl-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30741134
• LogD (pH = 7.4): 0.8384648
• Log P: 0.856127
• 摩尔折射率: 104.1581 cm^3
• 极化性: 34.899956 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.09
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6