7-[(2,4-difluorophenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 512545
• Molecular Formular: C19H18F2N4
• Molecular Mass: 340.3698264
• Monoisotopic Mass: 340.14995304
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)F)F)CC2)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H18F2N4/c20-16-7-6-15(17(21)12-16)13-24-9-8-18-22-23-19(25(18)11-10-24)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
• InChIKey: KZUQSOPMAVJYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,4-difluorophenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(2,4-difluorophenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(2,4-difluorobenzyl)-3-phenyl-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): 0.9750725
• LogD (pH = 7.4): 2.7015524
• Log P: 3.2326984
• Molar Refractivity: 104.8728 cm^3
• Polarizability: 35.28023 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.98
• LOG S: -3.84
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3