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

• ChemBase编号: 333510
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1n(cc(c1)CCN(C(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N(CCc2cnn(c2)C)C)CCC(=O)N1
• InChI: InChI=1S/C26H32N4O3/c1-29(15-12-19-17-27-30(2)18-19)25(32)11-14-26(13-10-24(31)28-26)16-20-8-9-23(33-3)22-7-5-4-6-21(20)22/h4-9,17-18H,10-16H2,1-3H3,(H,28,31)
• InChIKey: BSTZUZIMSQJXPA-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-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.201357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.333825
• LogD (pH = 7.4): 2.3339262
• Log P: 2.3339274
• 摩尔折射率: 139.5243 cm^3
• 极化性: 50.456863 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: 2.07
• LOG S: -3.64
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8