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

• ChemBase ID: 517099
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c12c(nn(c1CCC(C2)N(Cc1cc(ncc1)C)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1ccnc(c1)C)C)C(=O)O
• InChI: InChI=1S/C18H24N4O2/c1-4-22-16-6-5-14(10-15(16)17(20-22)18(23)24)21(3)11-13-7-8-19-12(2)9-13/h7-9,14H,4-6,10-11H2,1-3H3,(H,23,24)
• InChIKey: DKIZBLDIHZEIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9637618
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7686356
• LogD (pH = 7.4): -0.75820035
• Log P: -0.7552236
• Molar Refractivity: 104.5514 cm^3
• Polarizability: 35.231514 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -1.78
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5