3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 414024
• 分子式: C26H29ClN4O2
• 平均质量: 464.98706
• 单一同位素质量: 464.19790387
• SMILES: n1(ncc(c1)CN(C(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)C)c1c(C)cccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cnn(c1)c1ccccc1C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H29ClN4O2/c1-19-5-3-4-6-23(19)31-18-21(16-28-31)17-30(2)25(33)12-14-26(13-11-24(32)29-26)15-20-7-9-22(27)10-8-20/h3-10,16,18H,11-15,17H2,1-2H3,(H,29,32)
• InChIKey: JXPPTOKUBBUVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.491842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.988854
• LogD (pH = 7.4): 3.9888844
• Log P: 3.9888852
• 摩尔折射率: 131.1602 cm^3
• 极化性: 50.72258 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.45
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8