N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-(pyridin-3-yl)propanamide

• ChemBase编号: 334309
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CCc1cnccc1)C
• Canonical SMILES: CN(C(=O)CCc1cccnc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H22N4O/c1-12-15(13(2)19-18-12)8-10-20(3)16(21)7-6-14-5-4-9-17-11-14/h4-5,9,11H,6-8,10H2,1-3H3,(H,18,19)
• InChIKey: QGJRYIFBFYIADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-(pyridin-3-yl)propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0312452
• LogD (pH = 7.4): 1.1251845
• Log P: 1.1265497
• 摩尔折射率: 84.2215 cm^3
• 极化性: 31.609083 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.2
• LOG S: -1.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6