5-(4-butyl-3-oxopiperazin-1-yl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 698809
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c12c(nn(c1CCC(N1CC(=O)N(CC1)CCCC)C2)CC)C(=O)O
• Canonical SMILES: CCCCN1CCN(CC1=O)C1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-3-5-8-20-9-10-21(12-16(20)23)13-6-7-15-14(11-13)17(18(24)25)19-22(15)4-2/h13H,3-12H2,1-2H3,(H,24,25)
• InChIKey: LDMBQPPRCCNDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-butyl-3-oxopiperazin-1-yl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-butyl-3-oxopiperazin-1-yl)-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-(4-butyl-3-oxopiperazin-1-yl)-1-ethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9185007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0532291
• LogD (pH = 7.4): -1.6966075
• Log P: -1.0262898
• Molar Refractivity: 107.109 cm^3
• Polarizability: 36.336964 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -2.96
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6