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

• ChemBase编号: 663718
• 分子式: C23H27FN4O3S
• 平均质量: 458.5488832
• 单一同位素质量: 458.17878996
• SMILES: n1(c(nnc1CNC(=O)c1c(c(OC)ccc1)OC)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C23H27FN4O3S/c1-15(2)13-28-20(26-27-23(28)32-14-16-8-5-6-10-18(16)24)12-25-22(29)17-9-7-11-19(30-3)21(17)31-4/h5-11,15H,12-14H2,1-4H3,(H,25,29)
• InChIKey: XYKIGBVSGWHLKH-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]-2,3-dimethoxybenzamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2,3-dimethoxybenzamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.644421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9947536
• LogD (pH = 7.4): 3.9947805
• Log P: 3.994781
• 摩尔折射率: 125.8214 cm^3
• 极化性: 47.053158 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.27
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7