N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethoxy-N-methylpyridine-3-carboxamide

• ChemBase编号: 700717
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(C(=O)N(CCc2c([nH]nc2C)C)C)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H22N4O2/c1-5-22-15-14(7-6-9-17-15)16(21)20(4)10-8-13-11(2)18-19-12(13)3/h6-7,9H,5,8,10H2,1-4H3,(H,18,19)
• InChIKey: YIOGUINYXFITDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethoxy-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethoxy-N-methylpyridine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-ethoxy-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4919575
• LogD (pH = 7.4): 1.4953662
• Log P: 1.4954098
• 摩尔折射率: 87.0944 cm^3
• 极化性: 32.09097 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.09
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6