3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]propanamide

• ChemBase编号: 417572
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: n1c(n[nH]c1CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCCc2[nH]nc(n2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C25H29N5O2S/c1-33-20-9-7-18(8-10-20)17-25(15-12-23(32)28-25)14-11-22(31)26-16-13-21-27-24(30-29-21)19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,26,31)(H,28,32)(H,27,29,30)
• InChIKey: VBPYIEPLPSQODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethyl]propanamide
• 别名: 3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.7708025
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.49688
• LogD (pH = 7.4): 3.4795334
• Log P: 3.497123
• 摩尔折射率: 143.1137 cm^3
• 极化性: 51.10729 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.75
• LOG S: -4.53
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 9