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

• ChemBase编号: 767323
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: n1(c(nnc1CNC(=O)c1cc(F)ccc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc(n1CC(C)C)SCCc1ccccc1
• InChI: InChI=1S/C22H25FN4OS/c1-16(2)15-27-20(14-24-21(28)18-9-6-10-19(23)13-18)25-26-22(27)29-12-11-17-7-4-3-5-8-17/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: NJPSNCSJUKVKAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.149035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.598756
• LogD (pH = 7.4): 4.5987844
• Log P: 4.598785
• 摩尔折射率: 117.65 cm^3
• 极化性: 43.7452 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -7.27
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8