3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]-N-propylpropanamide

• ChemBase编号: 521241
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)CCc1c(C)n[nH]c1C)Cc1ccccc1OC
• InChI: InChI=1S/C19H27N3O2/c1-5-12-22(13-16-8-6-7-9-18(16)24-4)19(23)11-10-17-14(2)20-21-15(17)3/h6-9H,5,10-13H2,1-4H3,(H,20,21)
• InChIKey: GPPAWVOCPNIMHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7737932
• LogD (pH = 7.4): 2.7771766
• Log P: 2.77722
• 摩尔折射率: 97.3592 cm^3
• 极化性: 36.865284 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.61
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 8