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

• ChemBase ID: 671280
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CC(C)C
• InChI: InChI=1S/C23H28N4O2/c1-4-29-23(28)22-19-15-26(12-10-21(19)27(25-22)13-16(2)3)14-17-9-11-24-20-8-6-5-7-18(17)20/h5-9,11,16H,4,10,12-15H2,1-3H3
• InChIKey: XLPSEFCTSIWUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-methylpropyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-methylpropyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-isobutyl-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): 2.370968
• LogD (pH = 7.4): 3.636573
• Log P: 3.746257
• Molar Refractivity: 125.4816 cm^3
• Polarizability: 44.995377 Å^3
• Polar Surface Area: 60.25 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: 4.15
• LOG S: -4.79
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4