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

• ChemBase编号: 555462
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1n(cc(c1)CCC(=O)NCc1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C15H20N4O2/c1-3-21-15-13(5-4-8-16-15)10-17-14(20)7-6-12-9-18-19(2)11-12/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,20)
• InChIKey: SMNJCSFAONIIMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1998367
• LogD (pH = 7.4): 1.2005422
• Log P: 1.2005512
• 摩尔折射率: 91.5699 cm^3
• 极化性: 30.537241 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 0.45
• LOG S: -1.69
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7