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

• ChemBase编号: 721305
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c12c([nH]nc2)CCN(C(=O)Cc2c[nH]c3c2cccc3)C1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N4O/c21-16(20-6-5-14-12(10-20)9-18-19-14)7-11-8-17-15-4-2-1-3-13(11)15/h1-4,8-9,17H,5-7,10H2,(H,18,19)
• InChIKey: YPXOHVCGYVEXFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975599
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.109921
• LogD (pH = 7.4): 1.1100086
• Log P: 1.1100109
• 摩尔折射率: 81.6652 cm^3
• 极化性: 31.617205 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.47
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2