5-(1H-indazole-3-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 384490
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c3c1cccc3)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1n[nH]c2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C19H21N5O3/c1-11(2)9-24-15-7-8-23(10-13(15)17(22-24)19(26)27)18(25)16-12-5-3-4-6-14(12)20-21-16/h3-6,11H,7-10H2,1-2H3,(H,20,21)(H,26,27)
• InChIKey: CJWFJKWWDMTHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indazole-3-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(1H-indazole-3-carbonyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-(1H-indazol-3-ylcarbonyl)-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18984748
• LogD (pH = 7.4): -1.3059897
• Log P: 2.1514082
• Molar Refractivity: 112.0148 cm^3
• Polarizability: 38.32005 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.56
• LOG S: -2.36
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4