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

• ChemBase编号: 487652
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1[nH]c(c(c1CCC(=O)NCc1c(nccc1)OCC)C)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H22N4O2/c1-4-22-16-13(6-5-9-17-16)10-18-15(21)8-7-14-11(2)12(3)19-20-14/h5-6,9H,4,7-8,10H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: LJCDXCWQOZOILB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.032799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6629237
• LogD (pH = 7.4): 1.663763
• Log P: 1.6637738
• 摩尔折射率: 86.121 cm^3
• 极化性: 32.300705 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.7
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7