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

• ChemBase编号: 391161
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(NC(c1cnn(c1)c1ccccc1)C)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H30N4O2/c1-21(25-19-30-33(20-25)26-9-3-2-4-10-26)31-27(34)13-15-29(16-14-28(35)32-29)18-22-11-12-23-7-5-6-8-24(23)17-22/h2-12,17,19-21H,13-16,18H2,1H3,(H,31,34)(H,32,35)
• InChIKey: ZFWKGGVRIVKEDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.053765
• LogD (pH = 7.4): 4.0537944
• Log P: 4.053795
• 摩尔折射率: 137.2865 cm^3
• 极化性: 54.65072 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 4.15
• LOG S: -5.63
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 8