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

• ChemBase ID: 326787
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(n2ncnc2)nccc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1cccnc1n1cncn1)C(=O)O
• InChI: InChI=1S/C18H21N7O2/c1-2-24-15-6-5-13(8-14(15)16(23-24)18(26)27)21-9-12-4-3-7-20-17(12)25-11-19-10-22-25/h3-4,7,10-11,13,21H,2,5-6,8-9H2,1H3,(H,26,27)
• InChIKey: PTKISIBLTOLITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0688443
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0155817
• LogD (pH = 7.4): -1.0169517
• Log P: -1.0147403
• Molar Refractivity: 112.5145 cm^3
• Polarizability: 37.19808 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.27
• LOG S: -2.96
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 6