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

• ChemBase ID: 551755
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(nn2c(c1)CN(Cc1cc3c(nc1)cccc3)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1cnc2c(c1)cccc2)N1CCCC1
• InChI: InChI=1S/C22H25N5O/c28-22(26-9-3-4-10-26)21-13-19-16-25(8-5-11-27(19)24-21)15-17-12-18-6-1-2-7-20(18)23-14-17/h1-2,6-7,12-14H,3-5,8-11,15-16H2
• InChIKey: FCNICXPXXJVLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}quinoline
• IUPAC Traditional name: 3-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}quinoline
• Synonyms: 2-(pyrrolidin-1-ylcarbonyl)-5-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7651254
• LogD (pH = 7.4): 2.0168831
• Log P: 2.1227067
• Molar Refractivity: 120.8527 cm^3
• Polarizability: 42.751957 Å^3
• Polar Surface Area: 54.26 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: 1.55
• LOG S: -3.27
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3