3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 424581
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)CCC1(NC(=O)CC1)CC
• Canonical SMILES: CCC1(CCC(=O)NCc2c[nH]nc2c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C19H24N4O2/c1-2-19(11-9-17(25)22-19)10-8-16(24)20-12-15-13-21-23-18(15)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,20,24)(H,21,23)(H,22,25)
• InChIKey: ACKNMQBBVMIWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• 别名: 3-(2-ethyl-5-oxo-2-pyrrolidinyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.023189
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7652663
• LogD (pH = 7.4): 1.7653788
• Log P: 1.7653804
• 摩尔折射率: 96.4124 cm^3
• 极化性: 38.183582 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.0
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6