2-(1-ethyl-1H-pyrazol-4-yl)-4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}quinoline

• ChemBase ID: 340195
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(C(=O)N2CC3N(CCC2)CCC3)cc(c2cn(nc2)CC)nc2c1cccc2
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C23H27N5O/c1-2-28-15-17(14-24-28)22-13-20(19-8-3-4-9-21(19)25-22)23(29)27-12-6-11-26-10-5-7-18(26)16-27/h3-4,8-9,13-15,18H,2,5-7,10-12,16H2,1H3
• InChIKey: BLOFPMZBOFCZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-1H-pyrazol-4-yl)-4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}quinoline
• IUPAC Traditional name: 2-(1-ethylpyrazol-4-yl)-4-{octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl}quinoline
• Synonyms: 2-{[2-(1-ethyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.80303746
• LogD (pH = 7.4): 0.3431619
• Log P: 2.6192803
• Molar Refractivity: 125.394 cm^3
• Polarizability: 45.995922 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: 2.56
• LOG S: -4.22
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3