1-{4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenyl}-1H-pyrazole

• ChemBase ID: 647480
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1(nccc1)c1ccc(CN2C[C@H]3N(CCC2)CCC3)cc1
• Canonical SMILES: C1CN(Cc2ccc(cc2)n2cccn2)C[C@H]2N(C1)CCC2
• InChI: InChI=1S/C18H24N4/c1-4-18-15-20(10-3-12-21(18)11-1)14-16-5-7-17(8-6-16)22-13-2-9-19-22/h2,5-9,13,18H,1,3-4,10-12,14-15H2/t18-/m0/s1
• InChIKey: XAAAUQAQBBOJPX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenyl}-1H-pyrazole
• IUPAC Traditional name: 1-{4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenyl}pyrazole
• Synonyms: (9aS)-2-[4-(1H-pyrazol-1-yl)benzyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.218676
• LogD (pH = 7.4): -0.7298274
• Log P: 2.373105
• Molar Refractivity: 91.0891 cm^3
• Polarizability: 35.616314 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -2.22
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3