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

• ChemBase编号: 362898
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CCC2(NC(=O)CC2)Cc2c3c(c(cc2)OC)cccc3)C)cc1
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N(Cc2ccc(cc2)n2cccn2)C)CCC(=O)N1
• InChI: InChI=1S/C30H32N4O3/c1-33(21-22-8-11-24(12-9-22)34-19-5-18-31-34)29(36)15-17-30(16-14-28(35)32-30)20-23-10-13-27(37-2)26-7-4-3-6-25(23)26/h3-13,18-19H,14-17,20-21H2,1-2H3,(H,32,35)
• InChIKey: PACWXGBLFIEORX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.467118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7031674
• LogD (pH = 7.4): 3.703224
• Log P: 3.7032247
• 摩尔折射率: 144.2276 cm^3
• 极化性: 57.147087 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 3.88
• LOG S: -4.98
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8