ethyl 5-{[4-(methoxycarbonyl)phenyl]methyl}-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 865556
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(C(=O)OC)cc1)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)OC)CC(C)C
• InChI: InChI=1S/C22H29N3O4/c1-5-29-22(27)20-18-14-24(11-10-19(18)25(23-20)12-15(2)3)13-16-6-8-17(9-7-16)21(26)28-4/h6-9,15H,5,10-14H2,1-4H3
• InChIKey: QJPFEASQYHCPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[4-(methoxycarbonyl)phenyl]methyl}-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-{[4-(methoxycarbonyl)phenyl]methyl}-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-isobutyl-5-[4-(methoxycarbonyl)benzyl]-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): 2.8359227
• LogD (pH = 7.4): 3.567059
• Log P: 3.5920794
• Molar Refractivity: 123.5856 cm^3
• Polarizability: 42.798885 Å^3
• Polar Surface Area: 73.66 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: 4.23
• LOG S: -4.8
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5