1,3,5-trimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 618343
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(nn(c1C)C)C)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H22N4O2/c1-13-8-5-6-10-17(13)26-20-16(9-7-11-21-20)12-22-19(25)18-14(2)23-24(4)15(18)3/h5-11H,12H2,1-4H3,(H,22,25)
• InChIKey: UZAGPONUTRPBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1,3,5-trimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazole-4-carboxamide
• 别名: 1,3,5-trimethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.87
• LOG S: -4.21
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 112.7289 cm^3
• 极化性: 37.890953 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
• Acid pKa: 13.692182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9207635
• LogD (pH = 7.4): 2.9213133
• Log P: 2.9213204