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

• ChemBase编号: 378561
• 分子式: C19H25FN4O2S
• 平均质量: 392.4908032
• 单一同位素质量: 392.16822528
• SMILES: n1(c(nnc1CCNC(=O)CCC(=O)c1ccc(cc1)F)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)CCC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O2S/c1-13(2)12-27-19-23-22-17(24(19)3)10-11-21-18(26)9-8-16(25)14-4-6-15(20)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,21,26)
• InChIKey: RPWCGHICRHAFQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.568183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5475333
• LogD (pH = 7.4): 2.5475898
• Log P: 2.5475905
• 摩尔折射率: 107.0217 cm^3
• 极化性: 40.0646 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -5.7
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 9