N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 794701
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C16H17N5OS/c1-12-15(23-11-17-12)8-9-20(2)16(22)14-10-21(19-18-14)13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: MHTNIKQCYFNZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-phenyl-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): 2.29744
• LogD (pH = 7.4): 2.2977638
• Log P: 2.2977679
• 摩尔折射率: 90.3385 cm^3
• 极化性: 34.033226 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.35
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5