ethyl 1-(3-methylbutyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 594123
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CCC(C)C
• InChI: InChI=1S/C24H30N4O2/c1-4-30-24(29)23-20-16-27(13-11-22(20)28(26-23)14-10-17(2)3)15-18-9-12-25-21-8-6-5-7-19(18)21/h5-9,12,17H,4,10-11,13-16H2,1-3H3
• InChIKey: DYIHJLUEWYZSLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-methylbutyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3-methylbutyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(3-methylbutyl)-5-(4-quinolinylmethyl)-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): 2.7374067
• LogD (pH = 7.4): 4.0031466
• Log P: 4.112872
• Molar Refractivity: 130.1596 cm^3
• Polarizability: 46.84004 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.68
• LOG S: -5.32
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5