ethyl 1-benzyl-5-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 385512
• Molecular Formular: C23H22N6O3
• Molecular Mass: 430.45918
• Monoisotopic Mass: 430.17533859
• SMILES: c12c(nn(c1CCN(C(=O)c1nn3c(c1)nccc3)C2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc2n(n1)cccn2)Cc1ccccc1
• InChI: InChI=1S/C23H22N6O3/c1-2-32-23(31)21-17-15-27(22(30)18-13-20-24-10-6-11-28(20)25-18)12-9-19(17)29(26-21)14-16-7-4-3-5-8-16/h3-8,10-11,13H,2,9,12,14-15H2,1H3
• InChIKey: YUFBDDKDMMAUBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-5-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-5-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-benzyl-5-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4909446
• LogD (pH = 7.4): 2.490945
• Log P: 2.490945
• Molar Refractivity: 140.1014 cm^3
• Polarizability: 44.088966 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 4
• H Acceptors: 8
• H Donor: 0
• Log P: 2.65
• LOG S: -5.75