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

• ChemBase ID: 467646
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c12c(nn(c1CCN(C2)Cc1ccncc1)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccncc1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H26N4O3/c1-3-30-23(28)22-20-16-26(14-18-8-11-24-12-9-18)13-10-21(20)27(25-22)15-17-4-6-19(29-2)7-5-17/h4-9,11-12H,3,10,13-16H2,1-2H3
• InChIKey: ITSVERKKKMMGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(4-methoxybenzyl)-5-(4-pyridinylmethyl)-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): 1.9866433
• LogD (pH = 7.4): 2.6717017
• Log P: 2.6934285
• Molar Refractivity: 126.735 cm^3
• Polarizability: 44.056686 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: 3.0
• LOG S: -3.84
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5