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

• ChemBase编号: 850343
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(c2ccc(cc2)F)cc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1ccc(cc1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H25FN4OS/c1-15(2)14-29-22-26-25-20(27(22)3)12-13-24-21(28)18-6-4-16(5-7-18)17-8-10-19(23)11-9-17/h4-11,15H,12-14H2,1-3H3,(H,24,28)
• InChIKey: KLJHLDZMWJZOMC-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)benzamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 4'-fluoro-N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.92531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.469831
• LogD (pH = 7.4): 4.4698877
• Log P: 4.4698887
• 摩尔折射率: 118.118 cm^3
• 极化性: 45.159847 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: 3.43
• LOG S: -7.87
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7