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

• ChemBase ID: 680137
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c12c(nn(c1CCN(C(=O)C1c3c(CC1)cccc3)C2)CCC(C)C)C(=O)O
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)C1CCc2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C22H27N3O3/c1-14(2)9-12-25-19-10-11-24(13-18(19)20(23-25)22(27)28)21(26)17-8-7-15-5-3-4-6-16(15)17/h3-6,14,17H,7-13H2,1-2H3,(H,27,28)
• InChIKey: DEOPPHXOCYFJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1H-indene-1-carbonyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(2,3-dihydro-1H-indene-1-carbonyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-(2,3-dihydro-1H-inden-1-ylcarbonyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1322165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0407375
• LogD (pH = 7.4): -0.07475297
• Log P: 3.381958
• Molar Refractivity: 118.9146 cm^3
• Polarizability: 40.83722 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -4.74
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5