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

• ChemBase编号: 817286
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SC)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)CCc2ccc(cc2)C)nnc1SC
• InChI: InChI=1S/C17H22N4OS/c1-4-11-21-15(19-20-17(21)23-3)12-18-16(22)10-9-14-7-5-13(2)6-8-14/h4-8H,1,9-12H2,2-3H3,(H,18,22)
• InChIKey: GFTZYYICFDIACJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.527619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9718003
• LogD (pH = 7.4): 2.971828
• Log P: 2.9718285
• 摩尔折射率: 97.1289 cm^3
• 极化性: 36.38768 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.67
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7