N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-N-propyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 370812
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1nnn(c1)c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C17H20N6O/c1-3-10-22(13-16-18-9-11-21(16)2)17(24)15-12-23(20-19-15)14-7-5-4-6-8-14/h4-9,11-12H,3,10,13H2,1-2H3
• InChIKey: JGZLKZVCOTYLNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5956384
• LogD (pH = 7.4): 2.1265476
• Log P: 2.1442072
• 摩尔折射率: 92.3402 cm^3
• 极化性: 34.90442 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: 0.87
• LOG S: -2.31
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6