ethyl 1-(3-methylbutyl)-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 584115
• Molecular Formular: C24H31N5O2
• Molecular Mass: 421.53524
• Monoisotopic Mass: 421.24777526
• SMILES: c12c(nn(c1CCN(C2)Cc1n(ccc1)c1cnccc1)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccn1c1cccnc1)CCC(C)C
• InChI: InChI=1S/C24H31N5O2/c1-4-31-24(30)23-21-17-27(13-10-22(21)29(26-23)14-9-18(2)3)16-20-8-6-12-28(20)19-7-5-11-25-15-19/h5-8,11-12,15,18H,4,9-10,13-14,16-17H2,1-3H3
• InChIKey: XJYRQFCNQHDJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-methylbutyl)-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3-methylbutyl)-5-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(3-methylbutyl)-5-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.716425
• LogD (pH = 7.4): 3.5896401
• Log P: 3.6190646
• Molar Refractivity: 143.7113 cm^3
• Polarizability: 47.29761 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.53
• LOG S: -4.62
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 6