1-methyl-5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 859772
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(no1)C(C)C)C)C(=O)O
• Canonical SMILES: CC(c1noc(c1)CN1CCc2c(C1)c(nn2C)C(=O)O)C
• InChI: InChI=1S/C15H20N4O3/c1-9(2)12-6-10(22-17-12)7-19-5-4-13-11(8-19)14(15(20)21)16-18(13)3/h6,9H,4-5,7-8H2,1-3H3,(H,20,21)
• InChIKey: SMEZETXJUQWXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[(3-isopropylisoxazol-5-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8256195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.194779
• LogD (pH = 7.4): -1.7151603
• Log P: -1.1815346
• Molar Refractivity: 93.4108 cm^3
• Polarizability: 30.40646 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.12
• LOG S: -1.52
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 4