N-ethyl-1-[(3-methoxyphenyl)methyl]-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 315080
• Molecular Formular: C27H34N4O5
• Molecular Mass: 494.58266
• Monoisotopic Mass: 494.25292021
• SMILES: c12c(nn(c1CCN(C(=O)C1C3(OC(=O)C1)CCCCC3)C2)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)C1CC(=O)OC21CCCCC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H34N4O5/c1-3-28-25(33)24-20-17-30(26(34)21-15-23(32)36-27(21)11-5-4-6-12-27)13-10-22(20)31(29-24)16-18-8-7-9-19(14-18)35-2/h7-9,14,21H,3-6,10-13,15-17H2,1-2H3,(H,28,33)
• InChIKey: WJIKVHZVDAVZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-ethyl-1-(3-methoxybenzyl)-5-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1589491
• LogD (pH = 7.4): 2.1589499
• Log P: 2.1589499
• Molar Refractivity: 145.1544 cm^3
• Polarizability: 51.304695 Å^3
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.65
• LOG S: -5.57
• Polar Surface Area: 102.76 Å^2
• Rotatable Bonds: 4