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

• ChemBase编号: 363051
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)C)ccc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N(Cc2cccc(c2)n2nc(cc2C)C)C)CCC(=O)N1
• InChI: InChI=1S/C28H34N4O2S/c1-20-16-21(2)32(30-20)24-7-5-6-23(17-24)19-31(3)27(34)13-15-28(14-12-26(33)29-28)18-22-8-10-25(35-4)11-9-22/h5-11,16-17H,12-15,18-19H2,1-4H3,(H,29,33)
• InChIKey: RSRAWZRXMNFGPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.297557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8292534
• LogD (pH = 7.4): 3.8305511
• Log P: 3.8305678
• 摩尔折射率: 143.8143 cm^3
• 极化性: 55.514263 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.85
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8