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

• ChemBase ID: 736890
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCNc1c(cncc1)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCNc1ccncc1C)C(=O)O
• InChI: InChI=1S/C18H25N5O2/c1-3-23-16-5-4-13(10-14(16)17(22-23)18(24)25)20-8-9-21-15-6-7-19-11-12(15)2/h6-7,11,13,20H,3-5,8-10H2,1-2H3,(H,19,21)(H,24,25)
• InChIKey: FVCVRIZMWBGDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.04365
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9249046
• LogD (pH = 7.4): -1.6045369
• Log P: -0.5608869
• Molar Refractivity: 109.3766 cm^3
• Polarizability: 36.380806 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.48
• LOG S: -2.97
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 7