N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 581038
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccccc1c1nc[nH]n1)C
• InChI: InChI=1S/C18H18N4OS/c1-22(11-13-6-5-7-14(10-13)24-2)18(23)16-9-4-3-8-15(16)17-19-12-20-21-17/h3-10,12H,11H2,1-2H3,(H,19,20,21)
• InChIKey: NQNQLVHSVBQLAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.823668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5950773
• LogD (pH = 7.4): 3.5795498
• Log P: 3.5953188
• 摩尔折射率: 110.5739 cm^3
• 极化性: 37.52519 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5