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

• ChemBase编号: 407158
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)C1CCCCC1)Cc1nccn1C)C
• InChI: InChI=1S/C17H26N6O/c1-13(2)22(12-16-18-9-10-21(16)3)17(24)15-11-23(20-19-15)14-7-5-4-6-8-14/h9-11,13-14H,4-8,12H2,1-3H3
• InChIKey: PUVCMVQMISFVQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 1.6311435
• LogD (pH = 7.4): 2.1619222
• Log P: 2.1795719
• 摩尔折射率: 103.7909 cm^3
• 极化性: 34.89973 Å^3
• 极化表面积: 68.84 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: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.46
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4