2-[5-(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 542411
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c2nc(nn2CCc2ccccc2)CC(=O)N)c2c(n[nH]1)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)c1nc(nn1CCc1ccccc1)CC(=O)N
• InChI: InChI=1S/C20H24N6O/c1-13-7-8-16-15(11-13)19(24-23-16)20-22-18(12-17(21)27)25-26(20)10-9-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H2,21,27)(H,23,24)
• InChIKey: VJPOFUXOFHWRFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[5-(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[5-(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.522875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0669947
• LogD (pH = 7.4): 3.0671902
• Log P: 3.067193
• Molar Refractivity: 126.5673 cm^3
• Polarizability: 39.660507 Å^3
• Polar Surface Area: 102.48 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: 2.79
• LOG S: -4.24
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 6