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

• ChemBase编号: 666088
• 分子式: C28H29FN4O4S
• 平均质量: 536.6176632
• 单一同位素质量: 536.18935465
• SMILES: n1(c(nnc1CCNC(=O)c1c(c(c(cc1)OC)OC)OC)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C28H29FN4O4S/c1-18-7-5-6-8-19(18)17-38-28-32-31-24(33(28)21-11-9-20(29)10-12-21)15-16-30-27(34)22-13-14-23(35-2)26(37-4)25(22)36-3/h5-14H,15-17H2,1-4H3,(H,30,34)
• InChIKey: LYXQDUUHQAOPRV-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}-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}-2,3,4-trimethoxybenzamide
• 别名: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.946971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.001173
• LogD (pH = 7.4): 5.001199
• Log P: 5.0011992
• 摩尔折射率: 158.3779 cm^3
• 极化性: 56.13933 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.69
• LOG S: -8.27
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 8