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

• ChemBase编号: 469793
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H20N4O3/c1-12-6-4-7-13(2)18(12)27-20-15(8-5-9-21-20)11-22-19(26)17-10-16(14(3)25)23-24-17/h4-10H,11H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: BRTLGUSUVBBLCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8621745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8417323
• LogD (pH = 7.4): 2.7185562
• Log P: 2.8436334
• 摩尔折射率: 102.7212 cm^3
• 极化性: 38.132507 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 1.13
• LOG S: -2.82
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6