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

• ChemBase ID: 535321
• Molecular Formular: C18H17N3O4S
• Molecular Mass: 371.41028
• Monoisotopic Mass: 371.09397704
• SMILES: c12c(nn(c1CCN(S(=O)(=O)c1c3c(ccc1)cccc3)C2)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)S(=O)(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C18H17N3O4S/c1-20-15-9-10-21(11-14(15)17(19-20)18(22)23)26(24,25)16-8-4-6-12-5-2-3-7-13(12)16/h2-8H,9-11H2,1H3,(H,22,23)
• InChIKey: VZNTXMPXMPPNOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1318488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39853024
• LogD (pH = 7.4): -1.5137122
• Log P: 1.94306
• Molar Refractivity: 108.1572 cm^3
• Polarizability: 38.415737 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.61
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 2