N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 438061
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H20N4O2/c1-12-6-4-7-13(2)17(12)25-19-15(8-5-9-20-19)11-21-18(24)16-10-14(3)22-23-16/h4-10H,11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: OYSZMBPWQHSCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.871952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.031253
• LogD (pH = 7.4): 3.030076
• Log P: 3.0315056
• 摩尔折射率: 97.2819 cm^3
• 极化性: 36.134785 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.42
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5