2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-(propan-2-yl)-1H-indole

• ChemBase编号: 777927
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c12c(n[nH]c2CCN(C(=O)c2[nH]c3c(c2)ccc(c3)C(C)C)C1)c1ccccc1
• Canonical SMILES: O=C(c1cc2c([nH]1)cc(cc2)C(C)C)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c1-15(2)17-8-9-18-13-22(25-21(18)12-17)24(29)28-11-10-20-19(14-28)23(27-26-20)16-6-4-3-5-7-16/h3-9,12-13,15,25H,10-11,14H2,1-2H3,(H,26,27)
• InChIKey: KRRZQXAXPWQKAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-(propan-2-yl)-1H-indole
• IUPAC传统名: 6-isopropyl-2-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indole
• 别名: 5-[(6-isopropyl-1H-indol-2-yl)carbonyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.466885
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3278384
• LogD (pH = 7.4): 4.327927
• Log P: 4.3279314
• 摩尔折射率: 116.4463 cm^3
• 极化性: 46.03685 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.75
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3