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

• ChemBase编号: 344029
• 分子式: C27H27FN4O3S
• 平均质量: 506.5916832
• 单一同位素质量: 506.17878996
• SMILES: n1(c(nnc1CCNC(=O)c1cc(cc(c1)OC)OC)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C27H27FN4O3S/c1-18-6-4-5-7-19(18)17-36-27-31-30-25(32(27)22-10-8-21(28)9-11-22)12-13-29-26(33)20-14-23(34-2)16-24(15-20)35-3/h4-11,14-16H,12-13,17H2,1-3H3,(H,29,33)
• InChIKey: PRJXNVRMRNEOBV-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}-3,5-dimethoxybenzamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}-3,5-dimethoxybenzamide
• 别名: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-3,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.218021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.158844
• LogD (pH = 7.4): 5.15887
• Log P: 5.15887
• 摩尔折射率: 151.9147 cm^3
• 极化性: 53.60507 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: 4.16
• LOG S: -8.29
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8