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

• ChemBase编号: 613612
• 分子式: C29H28FN5O2S
• 平均质量: 529.6283232
• 单一同位素质量: 529.19477438
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(N2C(=O)CCC2)cc1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNC(=O)c2ccc(cc2)N2CCCC2=O)nnc1SCc1ccccc1C
• InChI: InChI=1S/C29H28FN5O2S/c1-20-5-2-3-6-22(20)19-38-29-33-32-26(35(29)25-14-10-23(30)11-15-25)16-17-31-28(37)21-8-12-24(13-9-21)34-18-4-7-27(34)36/h2-3,5-6,8-15H,4,7,16-19H2,1H3,(H,31,37)
• InChIKey: OIDUVHYOACXKHY-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-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-4-(2-oxo-1-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.858054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.802966
• LogD (pH = 7.4): 4.802992
• Log P: 4.8029923
• 摩尔折射率: 159.8625 cm^3
• 极化性: 56.39851 Å^3
• 极化表面积: 80.12 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: 4.06
• LOG S: -8.91
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9