3,5-dimethoxy-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzoic acid

• ChemBase ID: 545329
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1Cc2c(n[nH]c2)CC1
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H19N3O4/c1-22-11-5-12(16(20)21)13(15(6-11)23-2)9-19-4-3-14-10(8-19)7-17-18-14/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)(H,20,21)
• InChIKey: VGXJHPRVVQLPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzoic acid
• IUPAC Traditional name: 3,5-dimethoxy-2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzoic acid
• Synonyms: 3,5-dimethoxy-2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8162663
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3292707
• LogD (pH = 7.4): -1.7902056
• Log P: -1.3202928
• Molar Refractivity: 85.8151 cm^3
• Polarizability: 32.210857 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.4
• LOG S: -2.71
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 5