1-cyclohexyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 357507
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1nnn(c1)C1CCCCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)CC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-21(2)15-22(21,17-10-6-4-7-11-17)16-25(3)20(27)19-14-26(24-23-19)18-12-8-5-9-13-18/h4,6-7,10-11,14,18H,5,8-9,12-13,15-16H2,1-3H3
• InChIKey: PTXQHTUFTRDICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3827915
• LogD (pH = 7.4): 4.3827915
• Log P: 4.3827915
• 摩尔折射率: 118.2912 cm^3
• 极化性: 41.096657 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.14
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5