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

• ChemBase编号: 642232
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C)C
• InChI: InChI=1S/C20H22N4O2/c1-13-7-5-8-14(2)18(13)26-20-16(9-6-10-21-20)12-22-19(25)17-11-15(3)23-24(17)4/h5-11H,12H2,1-4H3,(H,22,25)
• InChIKey: FYEDJWQBAPLVAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1549928
• LogD (pH = 7.4): 3.1551793
• Log P: 3.1551816
• 摩尔折射率: 112.4979 cm^3
• 极化性: 37.89467 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.77
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5