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

• ChemBase编号: 516568
• 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)CC)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cccnc1Oc1ccccc1C)C
• InChI: InChI=1S/C20H22N4O2/c1-4-24-17(12-15(3)23-24)19(25)22-13-16-9-7-11-21-20(16)26-18-10-6-5-8-14(18)2/h5-12H,4,13H2,1-3H3,(H,22,25)
• InChIKey: OCGPMYAAWKJAJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.276816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.998387
• LogD (pH = 7.4): 2.998566
• Log P: 2.9985683
• 摩尔折射率: 112.2053 cm^3
• 极化性: 37.97023 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.0
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5