3-{[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}phenol

• ChemBase ID: 740540
• Molecular Formular: C15H16F3N3O
• Molecular Mass: 311.3022496
• Monoisotopic Mass: 311.12454681
• SMILES: n1(c(nc(n1)CC1CC1)Cc1cc(O)ccc1)CC(F)(F)F
• Canonical SMILES: Oc1cccc(c1)Cc1nc(nn1CC(F)(F)F)CC1CC1
• InChI: InChI=1S/C15H16F3N3O/c16-15(17,18)9-21-14(8-11-2-1-3-12(22)6-11)19-13(20-21)7-10-4-5-10/h1-3,6,10,22H,4-5,7-9H2
• InChIKey: LUWSOGQHGDAXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}phenol
• IUPAC Traditional name: 3-{[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}phenol
• Synonyms: 3-{[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.948819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.77349
• LogD (pH = 7.4): 3.7725184
• Log P: 3.7737422
• Molar Refractivity: 87.3278 cm^3
• Polarizability: 27.700792 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.88
• LOG S: -3.35
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6