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

• ChemBase编号: 729486
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCCC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C16H24N6O/c1-12-9-17-15(18-12)11-21(2)16(23)14-10-22(20-19-14)13-7-5-3-4-6-8-13/h9-10,13H,3-8,11H2,1-2H3,(H,17,18)
• InChIKey: BQYZHBSFCXZZJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.130159
• LogD (pH = 7.4): 1.7392479
• Log P: 1.7584517
• 摩尔折射率: 98.9193 cm^3
• 极化性: 33.06939 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.47
• LOG S: -1.91
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4