1-(cyclopropylmethyl)-5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 591162
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c12c(nn(c1CCN(C(=O)c1c(onc1CC)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)C
• InChI: InChI=1S/C18H22N4O4/c1-3-13-15(10(2)26-20-13)17(23)21-7-6-14-12(9-21)16(18(24)25)19-22(14)8-11-4-5-11/h11H,3-9H2,1-2H3,(H,24,25)
• InChIKey: UOLKQIJNJIMZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1333811
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.96646976
• LogD (pH = 7.4): -2.0819328
• Log P: 1.3747828
• Molar Refractivity: 106.3796 cm^3
• Polarizability: 34.74146 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.04
• LOG S: -3.09
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5