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

• ChemBase编号: 375928
• 分子式: C25H27ClN4O3
• 平均质量: 466.95988
• 单一同位素质量: 466.17716842
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H27ClN4O3/c1-33-22-5-3-2-4-21(22)30-17-19(16-28-30)15-27-23(31)10-12-25(13-11-24(32)29-25)14-18-6-8-20(26)9-7-18/h2-9,16-17H,10-15H2,1H3,(H,27,31)(H,29,32)
• InChIKey: WYVCZEJBZOWYPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.66
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 3.62

JChem

• 摩尔折射率: 127.6855 cm^3
• 极化性: 49.64632 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.412508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0940866
• LogD (pH = 7.4): 3.0941157
• Log P: 3.0941164