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

• ChemBase编号: 528957
• 分子式: C25H27ClN4O2
• 平均质量: 450.96048
• 单一同位素质量: 450.1822538
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)C)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C25H27ClN4O2/c1-17-2-4-18(5-3-17)14-25(13-11-23(32)29-25)12-10-22(31)27-15-20-16-28-30-24(20)19-6-8-21(26)9-7-19/h2-9,16H,10-15H2,1H3,(H,27,31)(H,28,30)(H,29,32)
• InChIKey: RHWNSVXOYKVHMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00962
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.016537
• LogD (pH = 7.4): 4.016649
• Log P: 4.01665
• 摩尔折射率: 126.3534 cm^3
• 极化性: 49.563484 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 3.76
• LOG S: -4.27
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8