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

• ChemBase编号: 784065
• 分子式: C21H23FN4OS
• 平均质量: 398.4969232
• 单一同位素质量: 398.1576606
• SMILES: n1(c(nnc1CCNC(=O)CCc1ccc(cc1)C)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C21H23FN4OS/c1-15-3-5-16(6-4-15)7-12-20(27)23-14-13-19-24-25-21(28-2)26(19)18-10-8-17(22)9-11-18/h3-6,8-11H,7,12-14H2,1-2H3,(H,23,27)
• InChIKey: DAGXXPXPPFYORL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.999797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.278223
• LogD (pH = 7.4): 4.2782516
• Log P: 4.2782516
• 摩尔折射率: 122.9789 cm^3
• 极化性: 42.868805 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: 2.58
• LOG S: -6.62
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7