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

• ChemBase编号: 500521
• 分子式: C22H25FN4O2S
• 平均质量: 428.5229032
• 单一同位素质量: 428.16822528
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C22H25FN4O2S/c1-15(2)13-27-20(12-24-21(28)16-8-10-18(29-3)11-9-16)25-26-22(27)30-14-17-6-4-5-7-19(17)23/h4-11,15H,12-14H2,1-3H3,(H,24,28)
• InChIKey: GOQJRUYZWWOXIR-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]-4-methoxybenzamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.889253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.152425
• LogD (pH = 7.4): 4.152452
• Log P: 4.1524525
• 摩尔折射率: 119.3582 cm^3
• 极化性: 44.51219 Å^3
• 极化表面积: 69.04 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: 3.37
• LOG S: -6.19
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7