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

• ChemBase编号: 339632
• 分子式: C19H17N3O3S
• 平均质量: 367.42158
• 单一同位素质量: 367.09906242
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1cscc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2)Cc1cscc1
• InChI: InChI=1S/C19H17N3O3S/c23-18(7-12-4-6-26-10-12)22-5-3-15-14(9-22)19(21-20-15)13-1-2-16-17(8-13)25-11-24-16/h1-2,4,6,8,10H,3,5,7,9,11H2,(H,20,21)
• InChIKey: QTVSKDUYYFXHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(thiophen-3-yl)ethanone
• 别名: 3-(1,3-benzodioxol-5-yl)-5-(3-thienylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.068899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4479074
• LogD (pH = 7.4): 2.4479988
• Log P: 2.448
• 摩尔折射率: 98.2156 cm^3
• 极化性: 38.47603 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.23
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3