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

• ChemBase编号: 564249
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c2ccc(cc2)F)ccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1cccc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H25FN4OS/c1-15(2)14-29-22-26-25-20(27(22)3)11-12-24-21(28)18-6-4-5-17(13-18)16-7-9-19(23)10-8-16/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,28)
• InChIKey: GQQCQBBQSUJWGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.080961
• 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: 45.159817 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: -7.88
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7