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

• ChemBase编号: 740564
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H18N4O3/c1-11-5-3-6-12(2)16(11)25-18-13(7-4-8-19-18)10-20-17(24)14-9-15(23)22-21-14/h3-9H,10H2,1-2H3,(H,20,24)(H2,21,22,23)
• InChIKey: NSMRGURIANULCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.962514
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.298806
• LogD (pH = 7.4): 0.6656167
• Log P: 1.8659186
• 摩尔折射率: 104.7582 cm^3
• 极化性: 35.096867 Å^3
• 极化表面积: 92.35 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: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.92
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5