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

• ChemBase ID: 329116
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1(CCC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1(CC)CCC1)C(=O)O
• InChI: InChI=1S/C17H27N3O2/c1-3-17(8-5-9-17)11-18-12-6-7-14-13(10-12)15(16(21)22)19-20(14)4-2/h12,18H,3-11H2,1-2H3,(H,21,22)
• InChIKey: IOVCMMSSEDCQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0482147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.53163147
• LogD (pH = 7.4): 0.5324404
• Log P: 0.53268886
• Molar Refractivity: 97.7516 cm^3
• Polarizability: 33.252373 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -3.72
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6