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

• ChemBase ID: 361358
• Molecular Formular: C17H21ClN4O
• Molecular Mass: 332.82784
• Monoisotopic Mass: 332.14038899
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(Cl)cc1)C1OCCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C17H21ClN4O/c18-14-5-3-13(4-6-14)12-21-8-7-16-19-20-17(22(16)10-9-21)15-2-1-11-23-15/h3-6,15H,1-2,7-12H2
• InChIKey: BTFGKLZLSDBHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-chlorophenyl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(4-chlorophenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(4-chlorobenzyl)-3-(tetrahydro-2-furanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2706427
• LogD (pH = 7.4): 1.4783752
• Log P: 2.093266
• Molar Refractivity: 92.3236 cm^3
• Polarizability: 34.90224 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.25
• LOG S: -2.86
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3