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

• ChemBase ID: 718167
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCCN2[C@H](C1)CCC2)n1cccn1
• InChI: InChI=1S/C19H26N4O/c1-24-18-6-7-19(23-12-3-8-20-23)16(13-18)14-21-9-4-11-22-10-2-5-17(22)15-21/h3,6-8,12-13,17H,2,4-5,9-11,14-15H2,1H3/t17-/m0/s1
• InChIKey: LEEKYTXDSOGAQB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-4-methoxyphenyl}-1H-pyrazole
• IUPAC Traditional name: 1-{2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-4-methoxyphenyl}pyrazole
• Synonyms: (9aS)-2-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3176851
• LogD (pH = 7.4): -0.8894418
• Log P: 2.2154336
• Molar Refractivity: 97.5523 cm^3
• Polarizability: 38.105366 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -3.04
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4