3-(2-phenylethyl)-7-[1-(trifluoromethyl)cyclopropanecarbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 727199
• Molecular Formular: C19H21F3N4O
• Molecular Mass: 378.3914496
• Monoisotopic Mass: 378.16674597
• SMILES: C1(C(=O)N2CCc3n(c(nn3)CCc3ccccc3)CC2)(C(F)(F)F)CC1
• Canonical SMILES: O=C(C1(CC1)C(F)(F)F)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C19H21F3N4O/c20-19(21,22)18(9-10-18)17(27)25-11-8-16-24-23-15(26(16)13-12-25)7-6-14-4-2-1-3-5-14/h1-5H,6-13H2
• InChIKey: ZZDLNMBFXDNQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-7-[1-(trifluoromethyl)cyclopropanecarbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-(2-phenylethyl)-7-[1-(trifluoromethyl)cyclopropanecarbonyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-(2-phenylethyl)-7-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.526625
• LogD (pH = 7.4): 2.5271497
• Log P: 2.5271564
• Molar Refractivity: 95.5933 cm^3
• Polarizability: 34.996403 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.04
• LOG S: -3.7
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4