N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 684516
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(CN(C(=O)CCC2(NC(=O)CC2)Cc2c3c(c(cc2)OC)cccc3)C)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N1)CCC(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C26H32N4O3/c1-17-22(18(2)29-28-17)16-30(3)25(32)12-14-26(13-11-24(31)27-26)15-19-9-10-23(33-4)21-8-6-5-7-20(19)21/h5-10H,11-16H2,1-4H3,(H,27,31)(H,28,29)
• InChIKey: BTADZGBJBFZIGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.203297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.249703
• LogD (pH = 7.4): 2.252486
• Log P: 2.2525218
• 摩尔折射率: 129.2945 cm^3
• 极化性: 50.376038 Å^3
• 极化表面积: 87.32 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: 2.37
• LOG S: -3.51
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7