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

• ChemBase编号: 501379
• 分子式: C21H23FN4OS
• 平均质量: 398.4969232
• 单一同位素质量: 398.1576606
• SMILES: n1(c(nnc1CCNC(=O)CC)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: CCC(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C21H23FN4OS/c1-3-20(27)23-13-12-19-24-25-21(26(19)18-10-8-17(22)9-11-18)28-14-16-7-5-4-6-15(16)2/h4-11H,3,12-14H2,1-2H3,(H,23,27)
• InChIKey: HFTLKHAGTGZEBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.748991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.320548
• LogD (pH = 7.4): 4.320574
• Log P: 4.3205743
• 摩尔折射率: 122.9447 cm^3
• 极化性: 42.86889 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: 2.53
• LOG S: -6.45
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7