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

• ChemBase编号: 345797
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1nnn(c1)CCc1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(N(CC1(CC1(C)C)c1ccccc1)C)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-23(2)17-24(23,20-12-8-5-9-13-20)18-27(3)22(29)21-16-28(26-25-21)15-14-19-10-6-4-7-11-19/h4-13,16H,14-15,17-18H2,1-3H3
• InChIKey: HFOPMXGDUOJYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-(2-phenylethyl)-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): 4.5966554
• LogD (pH = 7.4): 4.5966554
• Log P: 4.5966554
• 摩尔折射率: 126.6446 cm^3
• 极化性: 43.98189 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7