1-[(2-methoxyphenyl)methyl]-4-{1H-pyrrolo[2,3-c]pyridin-5-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 449690
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c12c(C(c3ncc4c(c3)cc[nH]4)CC(=O)N2)cnn1Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1NC(=O)CC2c1ncc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H19N5O2/c1-28-19-5-3-2-4-14(19)12-26-21-16(10-24-26)15(9-20(27)25-21)17-8-13-6-7-22-18(13)11-23-17/h2-8,10-11,15,22H,9,12H2,1H3,(H,25,27)
• InChIKey: NZFDGBPDYYOFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]-4-{1H-pyrrolo[2,3-c]pyridin-5-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]-4-{1H-pyrrolo[2,3-c]pyridin-5-yl}-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-(2-methoxybenzyl)-4-(1H-pyrrolo[2,3-c]pyridin-5-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.195299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9831277
• LogD (pH = 7.4): 2.0317082
• Log P: 2.0323675
• Molar Refractivity: 116.5937 cm^3
• Polarizability: 40.909317 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.52
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4