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

• ChemBase编号: 634116
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C26H30N4O3S/c1-33-23-6-4-3-5-22(23)30-18-20(17-28-30)16-27-24(31)11-13-26(14-12-25(32)29-26)15-19-7-9-21(34-2)10-8-19/h3-10,17-18H,11-16H2,1-2H3,(H,27,31)(H,29,32)
• InChIKey: YNSXCTICIPMMLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1182592
• LogD (pH = 7.4): 3.1182885
• Log P: 3.118289
• 摩尔折射率: 135.6396 cm^3
• 极化性: 52.662292 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.72
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8