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

• ChemBase编号: 481577
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1nnn(c1)c1ccccc1)C)C)C
• InChI: InChI=1S/C17H19N5OS/c1-11(16-12(2)24-13(3)18-16)21(4)17(23)15-10-22(20-19-15)14-8-6-5-7-9-14/h5-11H,1-4H3
• InChIKey: WLXLVIRKETZPKT-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-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.49
• LOG S: -2.96
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 94.5662 cm^3
• 极化性: 35.791695 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1611757
• LogD (pH = 7.4): 3.1644173
• Log P: 3.1644588