N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 695363
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1cnnn1c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C15H16N6O/c1-19-9-8-16-14(19)11-20(2)15(22)13-10-17-18-21(13)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• InChIKey: JCFGVGFOQUIESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25031304
• LogD (pH = 7.4): 0.7813574
• Log P: 0.7990276
• 摩尔折射率: 83.3171 cm^3
• 极化性: 31.223797 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.91
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4