ethyl 5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 360933
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cc([nH]1)C)C)C2)Cc1cc(OC)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]c(cc1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H28N4O4/c1-5-32-24(30)22-19-14-27(23(29)21-15(2)11-16(3)25-21)10-9-20(19)28(26-22)13-17-7-6-8-18(12-17)31-4/h6-8,11-12,25H,5,9-10,13-14H2,1-4H3
• InChIKey: KPZHWROKJYAPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9805644
• LogD (pH = 7.4): 2.9805646
• Log P: 2.9805646
• Molar Refractivity: 134.0482 cm^3
• Polarizability: 45.764874 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.56
• LOG S: -6.96
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 4