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

• ChemBase ID: 823113
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(n2ncnc2)cccc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1n1cncn1)C(=O)O
• InChI: InChI=1S/C19H22N6O2/c1-2-24-17-8-7-14(9-15(17)18(23-24)19(26)27)21-10-13-5-3-4-6-16(13)25-12-20-11-22-25/h3-6,11-12,14,21H,2,7-10H2,1H3,(H,26,27)
• InChIKey: UMWNJUYSBJUZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0747845
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3923955
• LogD (pH = 7.4): -0.39245814
• Log P: -0.39150393
• Molar Refractivity: 114.3579 cm^3
• Polarizability: 38.72094 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.22
• LOG S: -2.91
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6