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

• ChemBase编号: 364889
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C)c(n2ncnc2)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1n1cncn1)Cc1sccc1C
• InChI: InChI=1S/C16H16N4OS/c1-12-7-8-22-15(12)9-19(2)16(21)13-5-3-4-6-14(13)20-11-17-10-18-20/h3-8,10-11H,9H2,1-2H3
• InChIKey: RCMVDSHHBSEFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8212166
• LogD (pH = 7.4): 2.8213117
• Log P: 2.821313
• 摩尔折射率: 89.0093 cm^3
• 极化性: 33.04579 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.73
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4