7-chloro-4-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]quinoline

• ChemBase ID: 705696
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: n12c(nnc1CCN(c1c3c(cc(cc3)Cl)ncc1)CC2)C1OCCC1
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C19H20ClN5O/c20-13-3-4-14-15(12-13)21-7-5-16(14)24-8-6-18-22-23-19(25(18)10-9-24)17-2-1-11-26-17/h3-5,7,12,17H,1-2,6,8-11H2
• InChIKey: OQANYWHIENORLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]quinoline
• IUPAC Traditional name: 7-chloro-4-[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]quinoline
• Synonyms: 7-(7-chloroquinolin-4-yl)-3-(tetrahydrofuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2306596
• LogD (pH = 7.4): 2.2245111
• Log P: 2.4175677
• Molar Refractivity: 102.1308 cm^3
• Polarizability: 39.276188 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -3.31
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 2