2-[1-(3,4-difluorophenyl)-5-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 838113
• Molecular Formular: C16H16F2N6O
• Molecular Mass: 346.3346464
• Monoisotopic Mass: 346.1353656
• SMILES: n1(nc(nc1CCCn1cncc1)CC(=O)N)c1cc(c(cc1)F)F
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCCn1cncc1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H16F2N6O/c17-12-4-3-11(8-13(12)18)24-16(21-15(22-24)9-14(19)25)2-1-6-23-7-5-20-10-23/h3-5,7-8,10H,1-2,6,9H2,(H2,19,25)
• InChIKey: DCBIUXCEYFXYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,4-difluorophenyl)-5-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(3,4-difluorophenyl)-5-[3-(imidazol-1-yl)propyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{1-(3,4-difluorophenyl)-5-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92761415
• LogD (pH = 7.4): 1.5022285
• Log P: 1.5783234
• Molar Refractivity: 88.0628 cm^3
• Polarizability: 32.63077 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.26
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 7