6-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 832369
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: C1(=O)N(Cc2c1cccn2)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C1N(CCc2n[nH]c3c2CCCC3)Cc2c1cccn2
• InChI: InChI=1S/C16H18N4O/c21-16-12-5-3-8-17-15(12)10-20(16)9-7-14-11-4-1-2-6-13(11)18-19-14/h3,5,8H,1-2,4,6-7,9-10H2,(H,18,19)
• InChIKey: MINKMFBCZGOEFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.971229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4489772
• LogD (pH = 7.4): 1.4497447
• Log P: 1.4497546
• 摩尔折射率: 80.7962 cm^3
• 极化性: 29.943903 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.03
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3