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

• ChemBase编号: 739870
• 分子式: C26H25FN4O2S
• 平均质量: 476.5657032
• 单一同位素质量: 476.16822528
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)OC)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C26H25FN4O2S/c1-18-5-3-4-6-20(18)17-34-26-30-29-24(31(26)22-11-9-21(27)10-12-22)15-16-28-25(32)19-7-13-23(33-2)14-8-19/h3-14H,15-17H2,1-2H3,(H,28,32)
• InChIKey: AEHBKHXHDIFTHT-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}-4-methoxybenzamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide
• 别名: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.072063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3165154
• LogD (pH = 7.4): 5.316541
• Log P: 5.3165417
• 摩尔折射率: 145.4515 cm^3
• 极化性: 51.0795 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -8.05
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8