4-[5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 518632
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c2CN(C(=O)c3c4OCCc4ccc3)CCc2[nH]n1)c1c(onc1C)C
• Canonical SMILES: O=C(c1cccc2c1OCC2)N1CCc2c(C1)c(n[nH]2)c1c(C)noc1C
• InChI: InChI=1S/C20H20N4O3/c1-11-17(12(2)27-23-11)18-15-10-24(8-6-16(15)21-22-18)20(25)14-5-3-4-13-7-9-26-19(13)14/h3-5H,6-10H2,1-2H3,(H,21,22)
• InChIKey: GCJOPFLZIGYOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-[5-(2,3-dihydro-1-benzofuran-7-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-3,5-dimethyl-1,2-oxazole
• 别名: 5-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-3-(3,5-dimethylisoxazol-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.494067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6418151
• LogD (pH = 7.4): 1.6418494
• Log P: 1.6418533
• 摩尔折射率: 102.2475 cm^3
• 极化性: 38.387127 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.18
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 2