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

• ChemBase ID: 820051
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2ccccc2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-25-13-17(16-9-5-6-10-20(16)25)22(27)26-12-11-19-18(14-26)21(24-23-19)15-7-3-2-4-8-15/h2-10,13H,11-12,14H2,1H3,(H,23,24)
• InChIKey: FWBMVEBLXCZLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3865042
• LogD (pH = 7.4): 3.386596
• Log P: 3.3865972
• Molar Refractivity: 107.2747 cm^3
• Polarizability: 42.342564 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.69
• LOG S: -4.95
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2