N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-ethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 419230
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H22N4O2/c1-4-24-13-17(12-23-24)19(25)22-11-16-9-6-10-21-20(16)26-18-14(2)7-5-8-15(18)3/h5-10,12-13H,4,11H2,1-3H3,(H,22,25)
• InChIKey: SLEBOLUKTALTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-ethylpyrazole-4-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.260363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4605405
• LogD (pH = 7.4): 3.4606168
• Log P: 3.4606183
• 摩尔折射率: 112.7775 cm^3
• 极化性: 37.97269 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.27
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6