methyl 3-(4-{1-benzyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 725143
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12c(C(c3cn(nc3)CCC(=O)OC)CC(=O)N2)cnn1Cc1ccccc1
• Canonical SMILES: COC(=O)CCn1ncc(c1)C1CC(=O)Nc2c1cnn2Cc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-28-19(27)7-8-24-13-15(10-21-24)16-9-18(26)23-20-17(16)11-22-25(20)12-14-5-3-2-4-6-14/h2-6,10-11,13,16H,7-9,12H2,1H3,(H,23,26)
• InChIKey: UEBUJXABISJPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{1-benzyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-{1-benzyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}pyrazol-1-yl)propanoate
• Synonyms: methyl 3-[4-(1-benzyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-pyrazol-1-yl]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.228167
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4676863
• LogD (pH = 7.4): 1.467814
• Log P: 1.4678162
• Molar Refractivity: 126.0553 cm^3
• Polarizability: 39.04375 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -3.02
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 7