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

• ChemBase编号: 517268
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: n1(c(nnc1CNC(=O)Cc1ccccc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C22H25FN4OS/c1-16(2)14-27-20(13-24-21(28)12-17-8-4-3-5-9-17)25-26-22(27)29-15-18-10-6-7-11-19(18)23/h3-11,16H,12-15H2,1-2H3,(H,24,28)
• InChIKey: RZPDOLFPKKWLGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.718991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2902613
• LogD (pH = 7.4): 4.2902865
• Log P: 4.290289
• 摩尔折射率: 116.9464 cm^3
• 极化性: 44.032963 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: 2.6
• LOG S: -6.15
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8