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

• ChemBase编号: 842056
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1nnn(c1)CCCc1ccccc1)C)C)C
• InChI: InChI=1S/C20H25N5OS/c1-14(19-15(2)27-16(3)21-19)24(4)20(26)18-13-25(23-22-18)12-8-11-17-9-6-5-7-10-17/h5-7,9-10,13-14H,8,11-12H2,1-4H3
• InChIKey: CGKULAHCIIJEAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-(3-phenylpropyl)-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): 3.96092
• LogD (pH = 7.4): 3.9641619
• Log P: 3.9642034
• 摩尔折射率: 119.0765 cm^3
• 极化性: 40.491116 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -5.61
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7