2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 703474
• 分子式: C19H18N4O5
• 平均质量: 382.37002
• 单一同位素质量: 382.1277197
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(Oc1cc2c(OCO2)cc1)C)c1oncc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccno1)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H18N4O5/c1-11(27-12-2-3-15-17(8-12)26-10-25-15)19(24)23-7-5-14-13(9-23)18(22-21-14)16-4-6-20-28-16/h2-4,6,8,11H,5,7,9-10H2,1H3,(H,21,22)
• InChIKey: DYBSOSROGWKKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(1,2-oxazol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 5-[2-(1,3-benzodioxol-5-yloxy)propanoyl]-3-isoxazol-5-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.079791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2034184
• LogD (pH = 7.4): 1.2025479
• Log P: 1.2034326
• 摩尔折射率: 98.1634 cm^3
• 极化性: 38.399986 Å^3
• 极化表面积: 102.71 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: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.98
• 极化表面积: 102.71 Å^2
• 可自由旋转的化学键: 4