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

• ChemBase编号: 584902
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C20H21FN4OS/c1-14-3-5-15(6-4-14)7-12-19(26)22-13-18-23-24-20(27-2)25(18)17-10-8-16(21)9-11-17/h3-6,8-11H,7,12-13H2,1-2H3,(H,22,26)
• InChIKey: JOIGEZPSMFUDID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.859458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0412235
• LogD (pH = 7.4): 4.0412374
• Log P: 4.0412393
• 摩尔折射率: 118.2795 cm^3
• 极化性: 41.027584 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -6.34
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6