3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 676130
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H19N5O/c1-9-2-3-11-10(6-9)14(19-18-11)15(21)20-5-4-12-13(7-20)17-8-16-12/h8-9H,2-7H2,1H3,(H,16,17)(H,18,19)
• InChIKey: YEOYKBRZMFHMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 5-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.208567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.003994565
• LogD (pH = 7.4): 0.51055056
• Log P: 0.52727574
• Molar Refractivity: 80.4444 cm^3
• Polarizability: 29.52494 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.02
• LOG S: -2.61
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 1