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

• ChemBase编号: 392519
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: CC(c1nc(sc1C)C)N(C(=O)c1nnn(c1)C1CCCCCC1)C
• InChI: InChI=1S/C18H27N5OS/c1-12(17-13(2)25-14(3)19-17)22(4)18(24)16-11-23(21-20-16)15-9-7-5-6-8-10-15/h11-12,15H,5-10H2,1-4H3
• InChIKey: ANQGSJOZZZBFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-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): 3.7470565
• LogD (pH = 7.4): 3.750298
• Log P: 3.7503395
• 摩尔折射率: 110.7231 cm^3
• 极化性: 37.632175 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4