5-(3-methoxy-2,2-dimethylpropanoyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 378603
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(COC)(C)C)Cc1ccncc1)C(=O)O
• Canonical SMILES: COCC(C(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)O)(C)C
• InChI: InChI=1S/C19H24N4O4/c1-19(2,12-27-3)18(26)22-9-6-15-14(11-22)16(17(24)25)21-23(15)10-13-4-7-20-8-5-13/h4-5,7-8H,6,9-12H2,1-3H3,(H,24,25)
• InChIKey: CXJLDXQEESPRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxy-2,2-dimethylpropanoyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-methoxy-2,2-dimethylpropanoyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-(3-methoxy-2,2-dimethylpropanoyl)-1-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.095216
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5715596
• LogD (pH = 7.4): -2.0770864
• Log P: -0.15244912
• Molar Refractivity: 110.641 cm^3
• Polarizability: 37.732307 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.13
• LOG S: -1.81
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 6