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

• ChemBase ID: 525237
• Molecular Formular: C25H26N6O3
• Molecular Mass: 458.51234
• Monoisotopic Mass: 458.20663872
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3)C2)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1nc2n(c1)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H26N6O3/c1-3-26-24(32)23-19-15-30(25(33)20-16-29-11-5-4-9-22(29)27-20)12-10-21(19)31(28-23)14-17-7-6-8-18(13-17)34-2/h4-9,11,13,16H,3,10,12,14-15H2,1-2H3,(H,26,32)
• InChIKey: FBSFDIKVUOQKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-ethyl-5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7062099
• LogD (pH = 7.4): 1.7106332
• Log P: 1.71069
• Molar Refractivity: 140.6772 cm^3
• Polarizability: 47.742268 Å^3
• Polar Surface Area: 93.76 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: 1.87
• LOG S: -6.34
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 4