N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 329919
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: n1(c(nnc1CNC(=O)CC)SC)c1c(C)cccc1
• Canonical SMILES: CCC(=O)NCc1nnc(n1c1ccccc1C)SC
• InChI: InChI=1S/C14H18N4OS/c1-4-13(19)15-9-12-16-17-14(20-3)18(12)11-8-6-5-7-10(11)2/h5-8H,4,9H2,1-3H3,(H,15,19)
• InChIKey: IKUXHNSHIZDMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}propanamide
• 别名: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.483709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3201492
• LogD (pH = 7.4): 2.320164
• Log P: 2.3201644
• 摩尔折射率: 93.3671 cm^3
• 极化性: 31.780394 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.84
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3