N-methyl-1-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 445611
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: CN(C(=O)c1cnnn1c1ccccc1)C(c1nccs1)C
• InChI: InChI=1S/C15H15N5OS/c1-11(14-16-8-9-22-14)19(2)15(21)13-10-17-18-20(13)12-6-4-3-5-7-12/h3-11H,1-2H3
• InChIKey: JLMCZBWIBRHOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-methyl-3-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• 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): 1.9212112
• LogD (pH = 7.4): 1.9213765
• Log P: 1.9213786
• 摩尔折射率: 85.1679 cm^3
• 极化性: 32.277187 Å^3

Provided by Chembridge

• 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
• Log P: 1.45
• LOG S: -2.73