5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 387366
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: c12c(nn(c1CCN(C(=O)C1Cc3c(OC1)cccc3)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)C1COc2c(C1)cccc2)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C27H31N5O3/c1-18(2)15-32-23-9-11-31(27(34)21-12-20-7-3-4-8-24(20)35-17-21)16-22(23)25(30-32)26(33)29-14-19-6-5-10-28-13-19/h3-8,10,13,18,21H,9,11-12,14-17H2,1-2H3,(H,29,33)
• InChIKey: YTDPMUSAAHXCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-1-isobutyl-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.341357
• LogD (pH = 7.4): 2.4128714
• Log P: 2.413885
• Molar Refractivity: 144.7498 cm^3
• Polarizability: 50.712418 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -5.94
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5