1-(cyclopropylmethyl)-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 721989
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1c3n(nc1)CCCC3)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnn2c1CCCC2)CC1CC1
• InChI: InChI=1S/C19H23N5O3/c25-18(13-9-20-23-7-2-1-3-15(13)23)22-8-6-16-14(11-22)17(19(26)27)21-24(16)10-12-4-5-12/h9,12H,1-8,10-11H2,(H,26,27)
• InChIKey: GTLSASBCRDQFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1409335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2415338
• LogD (pH = 7.4): -2.356966
• Log P: 0.9619819
• Molar Refractivity: 122.016 cm^3
• Polarizability: 36.63682 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.08
• LOG S: -3.27
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4