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

• ChemBase编号: 510435
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1[nH]c(c(c1CCC(=O)N(CCc1ncccc1)C)C)C
• Canonical SMILES: CN(C(=O)CCc1n[nH]c(c1C)C)CCc1ccccn1
• InChI: InChI=1S/C16H22N4O/c1-12-13(2)18-19-15(12)7-8-16(21)20(3)11-9-14-6-4-5-10-17-14/h4-6,10H,7-9,11H2,1-3H3,(H,18,19)
• InChIKey: GUEHNTBYVAUSMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.368128
• LogD (pH = 7.4): 1.4117528
• Log P: 1.4123403
• 摩尔折射率: 83.6696 cm^3
• 极化性: 31.612564 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