1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}isoquinoline

• ChemBase编号: 681312
• 分子式: C22H18N4O
• 平均质量: 354.40452
• 单一同位素质量: 354.14806122
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3c(ccn2)cccc3)C1)c1ccccc1
• Canonical SMILES: O=C(c1nccc2c1cccc2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H18N4O/c27-22(21-17-9-5-4-6-15(17)10-12-23-21)26-13-11-19-18(14-26)20(25-24-19)16-7-2-1-3-8-16/h1-10,12H,11,13-14H2,(H,24,25)
• InChIKey: CCLJGECCEGQFAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}isoquinoline
• IUPAC传统名: 1-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}isoquinoline
• 别名: 1-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]isoquinoline

理论计算性质

JChem

• Acid pKa: 14.066689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.221683
• LogD (pH = 7.4): 3.221812
• Log P: 3.221814
• 摩尔折射率: 105.2128 cm^3
• 极化性: 41.993347 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: 3.12
• LOG S: -4.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2