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

• ChemBase编号: 668118
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H27N3O2/c1-14-18(15(2)23-22-14)12-19(24)21-13-20(10-4-5-11-20)16-6-8-17(25-3)9-7-16/h6-9H,4-5,10-13H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: JRYCRXMRLQFVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.972956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6836126
• LogD (pH = 7.4): 2.6866522
• Log P: 2.6866913
• 摩尔折射率: 99.6134 cm^3
• 极化性: 37.978146 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.29
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6