2-(phenoxymethyl)-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazole

• ChemBase编号: 588927
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C17H16N4O3/c22-17(21-7-6-14-12(9-21)8-18-20-14)15-10-24-16(19-15)11-23-13-4-2-1-3-5-13/h1-5,8,10H,6-7,9,11H2,(H,18,20)
• InChIKey: AUTZPSDJFXNREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenoxymethyl)-4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazole
• IUPAC传统名: 2-(phenoxymethyl)-4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-oxazole
• 别名: 5-{[2-(phenoxymethyl)-1,3-oxazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.975734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9987036
• LogD (pH = 7.4): 0.9987913
• Log P: 0.99879354
• 摩尔折射率: 87.2675 cm^3
• 极化性: 32.49987 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -3.58
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4