6-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 313457
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=C1N(Cc2c1cccn2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H18N4O/c21-16-12-6-4-8-17-14(12)9-20(16)10-15-11-5-2-1-3-7-13(11)18-19-15/h4,6,8H,1-3,5,7,9-10H2,(H,18,19)
• InChIKey: QGZHAWXEFJPFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.94778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6566142
• LogD (pH = 7.4): 1.6573017
• Log P: 1.6573105
• 摩尔折射率: 80.6978 cm^3
• 极化性: 29.942514 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2