2-(1-ethyl-1H-pyrazol-4-yl)-8-methyl-4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}quinoline

• ChemBase ID: 710505
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(C(=O)N2CC3N(CCC2)CCC3)c2c(nc(c3cn(nc3)CC)c1)c(ccc2)C
• Canonical SMILES: CCn1ncc(c1)c1cc(C(=O)N2CCCN3C(C2)CCC3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H29N5O/c1-3-29-15-18(14-25-29)22-13-21(20-9-4-7-17(2)23(20)26-22)24(30)28-12-6-11-27-10-5-8-19(27)16-28/h4,7,9,13-15,19H,3,5-6,8,10-12,16H2,1-2H3
• InChIKey: OEYDLHGFJVSADV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-1H-pyrazol-4-yl)-8-methyl-4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}quinoline
• IUPAC Traditional name: 2-(1-ethylpyrazol-4-yl)-8-methyl-4-{octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl}quinoline
• Synonyms: 2-{[2-(1-ethyl-1H-pyrazol-4-yl)-8-methylquinolin-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): -0.2913689
• LogD (pH = 7.4): 0.8466398
• Log P: 3.1327019
• Molar Refractivity: 130.4352 cm^3
• Polarizability: 47.76141 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: 3.06
• LOG S: -4.75
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3