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

• ChemBase编号: 498295
• 分子式: C27H27FN4O3S
• 平均质量: 506.5916832
• 单一同位素质量: 506.17878996
• SMILES: n1(c(nnc1CCNC(=O)c1c(c(OC)ccc1)OC)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C27H27FN4O3S/c1-18-7-4-5-8-19(18)17-36-27-31-30-24(32(27)21-13-11-20(28)12-14-21)15-16-29-26(33)22-9-6-10-23(34-2)25(22)35-3/h4-14H,15-17H2,1-3H3,(H,29,33)
• InChIKey: NCKJVNNFZTXYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]ethyl}-2,3-dimethoxybenzamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}-2,3-dimethoxybenzamide
• 别名: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2,3-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.819609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.158844
• LogD (pH = 7.4): 5.1588697
• Log P: 5.15887
• 摩尔折射率: 151.9147 cm^3
• 极化性: 53.608616 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -8.06
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8