5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-4-chloro-1-ethyl-1H-pyrazole

• ChemBase ID: 498028
• Molecular Formular: C14H21ClN4O
• Molecular Mass: 296.79574
• Monoisotopic Mass: 296.14038899
• SMILES: c1(C(=O)N2C[C@H]3N(CCC2)CCC3)n(ncc1Cl)CC
• Canonical SMILES: CCn1ncc(c1C(=O)N1CCCN2[C@H](C1)CCC2)Cl
• InChI: InChI=1S/C14H21ClN4O/c1-2-19-13(12(15)9-16-19)14(20)18-8-4-7-17-6-3-5-11(17)10-18/h9,11H,2-8,10H2,1H3/t11-/m0/s1
• InChIKey: LACXTTVNYZGPCS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-4-chloro-1-ethyl-1H-pyrazole
• IUPAC Traditional name: 5-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-4-chloro-1-ethylpyrazole
• Synonyms: (9aS)-2-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4145179
• LogD (pH = 7.4): -1.0786078
• Log P: 0.9525959
• Molar Refractivity: 91.3908 cm^3
• Polarizability: 30.332308 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.08
• LOG S: -2.29
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2