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

• ChemBase ID: 833416
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(nccc1)Cl)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cccnc1Cl)C)C(=O)O
• InChI: InChI=1S/C17H21ClN4O2/c1-3-22-14-7-6-12(9-13(14)15(20-22)17(23)24)21(2)10-11-5-4-8-19-16(11)18/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,23,24)
• InChIKey: ZBQRIKJTONZQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0135498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.058785513
• LogD (pH = 7.4): -0.14870554
• Log P: -0.060390133
• Molar Refractivity: 105.826 cm^3
• Polarizability: 35.434746 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: 1.96
• LOG S: -3.42
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5