2-(2-hydroxyphenoxy)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 539114
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(c(cn1)C(NC(=O)COc1c(O)cccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)COc1ccccc1O
• InChI: InChI=1S/C19H20N4O3/c1-13(22-19(25)12-26-17-8-4-3-7-16(17)24)15-11-21-23(14(15)2)18-9-5-6-10-20-18/h3-11,13,24H,12H2,1-2H3,(H,22,25)
• InChIKey: LVJQFAUIDFFNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-(2-hydroxyphenoxy)-N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.925491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.209796
• LogD (pH = 7.4): 2.208653
• Log P: 2.209939
• 摩尔折射率: 98.005 cm^3
• 极化性: 37.06006 Å^3
• 极化表面积: 89.27 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: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6