ethyl 5-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 591141
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)CC(C)C
• InChI: InChI=1S/C23H30N4O2/c1-5-29-23(28)22-19-15-26(11-10-21(19)27(24-22)12-16(2)3)14-17-13-25(4)20-9-7-6-8-18(17)20/h6-9,13,16H,5,10-12,14-15H2,1-4H3
• InChIKey: AARKJOYUIBVSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[(1-methylindol-3-yl)methyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-isobutyl-5-[(1-methyl-1H-indol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3749402
• LogD (pH = 7.4): 3.7573984
• Log P: 3.9110403
• Molar Refractivity: 127.5435 cm^3
• Polarizability: 45.343105 Å^3
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.72
• LOG S: -5.41
• Polar Surface Area: 52.29 Å^2
• Rotatable Bonds: 4