5-{[(2,6-dimethylpyridin-4-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 750180
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cc(nc(c1)C)C)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cc(C)nc(c1)C)C(=O)O
• InChI: InChI=1S/C19H26N4O2/c1-4-7-23-17-6-5-15(10-16(17)18(22-23)19(24)25)20-11-14-8-12(2)21-13(3)9-14/h8-9,15,20H,4-7,10-11H2,1-3H3,(H,24,25)
• InChIKey: RYAVEDMKYUTGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2,6-dimethylpyridin-4-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-{[(2,6-dimethylpyridin-4-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-{[(2,6-dimethylpyridin-4-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0320764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25211033
• LogD (pH = 7.4): -0.22556095
• Log P: -0.22464322
• Molar Refractivity: 108.3722 cm^3
• Polarizability: 36.99463 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.08
• LOG S: -2.17
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6