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

• ChemBase编号: 585384
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: n1(nc(cc1C)C)CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NCCn2nc(cc2C)C)CCC(=O)N1
• InChI: InChI=1S/C22H30N4O3/c1-16-14-17(2)26(25-16)13-12-23-20(27)8-10-22(11-9-21(28)24-22)15-18-4-6-19(29-3)7-5-18/h4-7,14H,8-13,15H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: GDUNIJKJFODVFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.237313
• LogD (pH = 7.4): 1.2402549
• Log P: 1.2402927
• 摩尔折射率: 122.64 cm^3
• 极化性: 42.883965 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: 1.68
• LOG S: -3.25
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8