5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 403637
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(n2nc(cc2C)C)cc1)C)C(=O)O
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C20H21N5O3/c1-12-10-13(2)25(21-12)15-6-4-14(5-7-15)19(26)24-9-8-17-16(11-24)18(20(27)28)22-23(17)3/h4-7,10H,8-9,11H2,1-3H3,(H,27,28)
• InChIKey: LJBVDBBZXSRAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.364706
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.72722423
• LogD (pH = 7.4): -1.8417238
• Log P: 1.0827035
• Molar Refractivity: 116.7304 cm^3
• Polarizability: 39.083702 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -2.45
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 3