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

• ChemBase ID: 520507
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H28N4O3/c1-3-34-27(32)26-23-18-30(17-20-12-14-28-24-7-5-4-6-22(20)24)15-13-25(23)31(29-26)16-19-8-10-21(33-2)11-9-19/h4-12,14H,3,13,15-18H2,1-2H3
• InChIKey: KDLKRCDJLSGSFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(4-methoxyphenyl)methyl]-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(4-methoxyphenyl)methyl]-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(4-methoxybenzyl)-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6745977
• LogD (pH = 7.4): 3.9545674
• Log P: 4.0687556
• Molar Refractivity: 142.8132 cm^3
• Polarizability: 51.57839 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.38
• LOG S: -5.2
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5