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

• ChemBase编号: 345219
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1c(cc([nH]1)C)CN(C(=O)CCC1(NC(=O)CC1)Cc1c2c(c(cc1)OC)cccc2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)N(Cc2n[nH]c(c2)C)C)CCC(=O)N1
• InChI: InChI=1S/C25H30N4O3/c1-17-14-19(28-27-17)16-29(2)24(31)11-13-25(12-10-23(30)26-25)15-18-8-9-22(32-3)21-7-5-4-6-20(18)21/h4-9,14H,10-13,15-16H2,1-3H3,(H,26,30)(H,27,28)
• InChIKey: UIHAKQZIMZCKFF-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-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.974115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2024598
• LogD (pH = 7.4): 2.2026212
• Log P: 2.2026234
• 摩尔折射率: 124.1808 cm^3
• 极化性: 48.61475 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: 2.2
• LOG S: -3.39
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7