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

• ChemBase编号: 444588
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1cn(cc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N4O3/c1-23-6-4-13(10-23)8-19(25)24-7-5-16-15(11-24)20(22-21-16)14-2-3-17-18(9-14)27-12-26-17/h2-4,6,9-10H,5,7-8,11-12H2,1H3,(H,21,22)
• InChIKey: KQZRSORROYBWGF-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-(1-methyl-1H-pyrrol-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-(1-methylpyrrol-3-yl)ethanone
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-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): 1.9710257
• LogD (pH = 7.4): 1.971117
• Log P: 1.9711182
• 摩尔折射率: 100.7653 cm^3
• 极化性: 39.286884 Å^3
• 极化表面积: 72.38 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: 2.99
• LOG S: -4.41
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 3