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

• ChemBase编号: 657794
• 分子式: C30H30FN5O2S
• 平均质量: 543.6549032
• 单一同位素质量: 543.21042445
• SMILES: n1(c(nnc1CCNC(=O)CN1C(=O)CC(C1)c1ccccc1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNC(=O)CN2CC(CC2=O)c2ccccc2)nnc1SCc1ccccc1C
• InChI: InChI=1S/C30H30FN5O2S/c1-21-7-5-6-10-23(21)20-39-30-34-33-27(36(30)26-13-11-25(31)12-14-26)15-16-32-28(37)19-35-18-24(17-29(35)38)22-8-3-2-4-9-22/h2-14,24H,15-20H2,1H3,(H,32,37)
• InChIKey: PUZSJEWKMWPSGD-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-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{2-[4-(4-fluorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]ethyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-(2-{4-(4-fluorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.63912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4641848
• LogD (pH = 7.4): 4.4642105
• Log P: 4.464211
• 摩尔折射率: 163.4799 cm^3
• 极化性: 58.46847 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -7.72
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 10