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

• ChemBase编号: 711807
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(Oc1cc2c(OCO2)cc1)C)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)C(Oc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H23N3O4/c1-12(27-14-5-6-17-18(9-14)26-11-25-17)20(24)23-8-7-16-15(10-23)19(22-21-16)13-3-2-4-13/h5-6,9,12-13H,2-4,7-8,10-11H2,1H3,(H,21,22)
• InChIKey: FVTIZLLNGDBIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-cyclobutyl-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-cyclobutyl-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-cyclobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.371951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.241114
• LogD (pH = 7.4): 2.24154
• Log P: 2.2415454
• 摩尔折射率: 98.6714 cm^3
• 极化性: 37.989136 Å^3
• 极化表面积: 76.68 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: 1.91
• LOG S: -3.53
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4