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

• ChemBase ID: 651870
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N3CC4N(CCC3)CCC4)c1)cccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cnn(c1)C(C)C)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C24H29N5O/c1-17(2)29-15-18(14-25-29)23-13-21(20-8-3-4-9-22(20)26-23)24(30)28-12-6-11-27-10-5-7-19(27)16-28/h3-4,8-9,13-15,17,19H,5-7,10-12,16H2,1-2H3
• InChIKey: LHBGXBSVHLOJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC Traditional name: 2-(1-isopropylpyrazol-4-yl)-4-{octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl}quinoline
• Synonyms: 2-{[2-(1-isopropyl-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): -0.38645783
• LogD (pH = 7.4): 0.7597504
• Log P: 3.0358555
• Molar Refractivity: 129.8128 cm^3
• Polarizability: 47.84202 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: 2.87
• LOG S: -4.59
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3