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

• ChemBase ID: 777927
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-(propan-2-yl)-1H-indole
• IUPAC Traditional name: 6-isopropyl-2-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indole
• Synonyms: 5-[(6-isopropyl-1H-indol-2-yl)carbonyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.466885
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3278384
• LogD (pH = 7.4): 4.327927
• Log P: 4.3279314
• Molar Refractivity: 116.4463 cm^3
• Polarizability: 46.03685 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.22
• LOG S: -4.75
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 3