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

• ChemBase ID: 851668
• Molecular Formular: C18H23FN4
• Molecular Mass: 314.4004232
• Monoisotopic Mass: 314.19067498
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: Fc1ccc(c(c1)CN1CCCN2[C@H](C1)CCC2)n1cccn1
• InChI: InChI=1S/C18H23FN4/c19-16-5-6-18(23-11-2-7-20-23)15(12-16)13-21-8-3-10-22-9-1-4-17(22)14-21/h2,5-7,11-12,17H,1,3-4,8-10,13-14H2/t17-/m0/s1
• InChIKey: LQMOZHRQKYGNRF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-4-fluorophenyl}-1H-pyrazole
• IUPAC Traditional name: 1-{2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-4-fluorophenyl}pyrazole
• Synonyms: (9aS)-2-[5-fluoro-2-(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): -1.017509
• LogD (pH = 7.4): -0.5674919
• Log P: 2.515807
• Molar Refractivity: 91.3055 cm^3
• Polarizability: 35.220966 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: 2.24
• LOG S: -2.4
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3