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

• ChemBase编号: 450920
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2ccccc2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C21H18N4O/c26-21(16-12-22-18-9-5-4-8-15(16)18)25-11-10-19-17(13-25)20(24-23-19)14-6-2-1-3-7-14/h1-9,12,22H,10-11,13H2,(H,23,24)
• InChIKey: ARFHOGAKLKLMCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28153
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1628282
• LogD (pH = 7.4): 3.1629195
• Log P: 3.1629212
• 摩尔折射率: 102.378 cm^3
• 极化性: 40.580242 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: 3.44
• LOG S: -4.64
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2