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

• ChemBase编号: 672870
• 分子式: C26H26FN5OS
• 平均质量: 475.5809432
• 单一同位素质量: 475.1842097
• SMILES: n1(c(nnc1CNC(=O)c1ccc(c2cc(F)ccc2)cc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C26H26FN5OS/c1-18(2)16-32-24(30-31-26(32)34-17-19-10-12-28-13-11-19)15-29-25(33)21-8-6-20(7-9-21)22-4-3-5-23(27)14-22/h3-14,18H,15-17H2,1-2H3,(H,29,33)
• InChIKey: KFICIPABNMOIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenyl)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC传统名: 4-(3-fluorophenyl)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}benzamide
• 别名: 3'-fluoro-N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.705055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6277685
• LogD (pH = 7.4): 4.738017
• Log P: 4.7396765
• 摩尔折射率: 135.8743 cm^3
• 极化性: 52.014256 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -8.02
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8