N,N-diethyl-4-{[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}aniline

• ChemBase ID: 470567
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(CC)CC)cc1)C1OCCC1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCn2c(CC1)nnc2C1CCCO1)CC
• InChI: InChI=1S/C21H31N5O/c1-3-25(4-2)18-9-7-17(8-10-18)16-24-12-11-20-22-23-21(26(20)14-13-24)19-6-5-15-27-19/h7-10,19H,3-6,11-16H2,1-2H3
• InChIKey: SUQIBDBYGZXTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-{[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}aniline
• IUPAC Traditional name: N,N-diethyl-4-{[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}aniline
• Synonyms: N,N-diethyl-4-{[3-(tetrahydro-2-furanyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.50372523
• LogD (pH = 7.4): 1.6062273
• Log P: 2.3108811
• Molar Refractivity: 111.4446 cm^3
• Polarizability: 41.53231 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.76
• LOG S: -3.51
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 3