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

• ChemBase编号: 382448
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1n(cc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)CC
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCc2cnn(c2)CC)CCC(=O)N1
• InChI: InChI=1S/C25H30N4O3/c1-3-29-17-18(16-27-29)15-26-23(30)10-12-25(13-11-24(31)28-25)14-19-8-9-22(32-2)21-7-5-4-6-20(19)21/h4-9,16-17H,3,10-15H2,1-2H3,(H,26,30)(H,28,31)
• InChIKey: NNJUCXRVFFBVBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1783226
• LogD (pH = 7.4): 2.1783972
• Log P: 2.1783981
• 摩尔折射率: 134.6212 cm^3
• 极化性: 48.61188 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.66
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7