3-ethyl-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 368326
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1([nH]nc(c1)CC)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NCc1cccnc1Oc1ccccc1OC
• InChI: InChI=1S/C19H20N4O3/c1-3-14-11-15(23-22-14)18(24)21-12-13-7-6-10-20-19(13)26-17-9-5-4-8-16(17)25-2/h4-11H,3,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: LDYWPGRGTYIBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.809213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5473173
• LogD (pH = 7.4): 2.545877
• Log P: 2.5475276
• 摩尔折射率: 98.2896 cm^3
• 极化性: 36.975452 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.1
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7