N-{[1-(2,3-dihydro-1H-inden-5-yl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase ID: 830459
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(nn(c(n1)CNC(=O)C)c1cc2c(cc1)CCC2)C(c1ccccc1)O
• Canonical SMILES: CC(=O)NCc1nc(nn1c1ccc2c(c1)CCC2)C(c1ccccc1)O
• InChI: InChI=1S/C21H22N4O2/c1-14(26)22-13-19-23-21(20(27)16-6-3-2-4-7-16)24-25(19)18-11-10-15-8-5-9-17(15)12-18/h2-4,6-7,10-12,20,27H,5,8-9,13H2,1H3,(H,22,26)
• InChIKey: SVCHPTOJWXAKRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-5-yl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}acetamide
• IUPAC Traditional name: N-{[2-(2,3-dihydro-1H-inden-5-yl)-5-[hydroxy(phenyl)methyl]-1,2,4-triazol-3-yl]methyl}acetamide
• Synonyms: N-({1-(2,3-dihydro-1H-inden-5-yl)-3-[hydroxy(phenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.340176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0601099
• LogD (pH = 7.4): 3.0601063
• Log P: 3.0601113
• Molar Refractivity: 104.4037 cm^3
• Polarizability: 39.935337 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -4.4
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5