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

• ChemBase编号: 598458
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1([nH]nc(c1)CC)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H22N4O2/c1-4-16-11-17(24-23-16)19(25)22-12-15-9-6-10-21-20(15)26-18-13(2)7-5-8-14(18)3/h5-11H,4,12H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: OIXVGKDVUCYMTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.6
• LOG S: -3.98
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.7318232
• LogD (pH = 7.4): 3.730391
• Log P: 3.7320416
• 摩尔折射率: 101.9088 cm^3
• 极化性: 37.974613 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.809213
• 质子受体: 3
• 质子供体: 2