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

• ChemBase ID: 833461
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C17H20ClN3O2/c1-2-21-15-7-6-13(9-14(15)16(20-21)17(22)23)19-10-11-4-3-5-12(18)8-11/h3-5,8,13,19H,2,6-7,9-10H2,1H3,(H,22,23)
• InChIKey: IZPDMWMTCUUQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0468178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81244755
• LogD (pH = 7.4): 0.8115734
• Log P: 0.8132555
• Molar Refractivity: 101.6269 cm^3
• Polarizability: 34.40383 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -3.95
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5