8-methyl-3-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-2-(thiophen-2-yl)quinoline

• ChemBase ID: 541670
• Molecular Formular: C23H24N4S
• Molecular Mass: 388.52846
• Monoisotopic Mass: 388.17216779
• SMILES: c12n(nc(c1)C)CCCN(C2)Cc1c(nc2c(c1)cccc2C)c1sccc1
• Canonical SMILES: Cc1cc2n(n1)CCCN(C2)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C23H24N4S/c1-16-6-3-7-18-13-19(23(24-22(16)18)21-8-4-11-28-21)14-26-9-5-10-27-20(15-26)12-17(2)25-27/h3-4,6-8,11-13H,5,9-10,14-15H2,1-2H3
• InChIKey: FYNKPZLDFFHTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-2-(thiophen-2-yl)quinoline
• IUPAC Traditional name: 8-methyl-3-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-2-(thiophen-2-yl)quinoline
• Synonyms: 2-methyl-5-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.2435627
• Log P: 4.4880815
• Molar Refractivity: 126.0987 cm^3
• Polarizability: 46.483055 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.709725

供应商提供(Chembridge)

• Log P: 3.97
• LOG S: -4.42
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0