3-(2-methyl-5-oxopyrrolidin-2-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide

• ChemBase编号: 848960
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1([nH]nc(c1)CNC(=O)CCC1(NC(=O)CC1)C)c1ccccc1
• Canonical SMILES: O=C(CCC1(C)CCC(=O)N1)NCc1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-18(10-8-17(24)20-18)9-7-16(23)19-12-14-11-15(22-21-14)13-5-3-2-4-6-13/h2-6,11H,7-10,12H2,1H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: KKAFIPGCKNFMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-5-oxopyrrolidin-2-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-methyl-5-oxopyrrolidin-2-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide
• 别名: 3-(2-methyl-5-oxo-2-pyrrolidinyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 1.24
• LOG S: -2.58
• 极化表面积: 86.88 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.516186
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.85843146
• LogD (pH = 7.4): 0.8584476
• Log P: 0.85848063
• 摩尔折射率: 91.6157 cm^3
• 极化性: 36.334026 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6