{5-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 382067
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: c12c(n(nc1CO)C)CCN(C(=O)c1nc(oc1)COc1ccc(cc1)OC)C2
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCc2c(C1)c(CO)nn2C
• InChI: InChI=1S/C20H22N4O5/c1-23-18-7-8-24(9-15(18)16(10-25)22-23)20(26)17-11-29-19(21-17)12-28-14-5-3-13(27-2)4-6-14/h3-6,11,25H,7-10,12H2,1-2H3
• InChIKey: POHCYANWWMMOOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.974773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27890825
• LogD (pH = 7.4): 0.27892017
• Log P: 0.27892044
• 摩尔折射率: 115.2404 cm^3
• 极化性: 39.285267 Å^3
• 极化表面积: 102.85 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: 7
• 质子供体: 1
• Log P: -1.58
• LOG S: -2.06
• 极化表面积: 102.85 Å^2
• 可自由旋转的化学键: 6