5-[4-(dimethylamino)naphthalene-1-carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 768527
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(c(cc1)N(C)C)cccc3)C2)C)C(=O)O
• Canonical SMILES: O=C(c1ccc(c2c1cccc2)N(C)C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-23(2)17-9-8-15(13-6-4-5-7-14(13)17)20(26)25-11-10-18-16(12-25)19(21(27)28)22-24(18)3/h4-9H,10-12H2,1-3H3,(H,27,28)
• InChIKey: HORJZZOESSEPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(dimethylamino)naphthalene-1-carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[4-(dimethylamino)naphthalene-1-carbonyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 5-[4-(dimethylamino)-1-naphthoyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.059405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.044162225
• LogD (pH = 7.4): -1.1592286
• Log P: 1.1450635
• Molar Refractivity: 119.5063 cm^3
• Polarizability: 40.77727 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -3.15
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3