N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase编号: 858691
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(n2ncnc2)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1n1cncn1)CCc1scnc1C
• InChI: InChI=1S/C16H17N5OS/c1-12-15(23-11-18-12)7-8-20(2)16(22)13-5-3-4-6-14(13)21-10-17-9-19-21/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: CFEWLBNPEVHPAN-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]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6058495
• LogD (pH = 7.4): 1.6062684
• Log P: 1.6062738
• 摩尔折射率: 91.5276 cm^3
• 极化性: 34.0228 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: 0.42
• LOG S: -1.95
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5