4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1-(3-methylphenyl)-1H-pyrazole

• ChemBase ID: 400166
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: n1(ncc(c1)CN1C[C@H]2N(CCC1)CCC2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C19H26N4/c1-16-5-2-6-18(11-16)23-14-17(12-20-23)13-21-8-4-10-22-9-3-7-19(22)15-21/h2,5-6,11-12,14,19H,3-4,7-10,13,15H2,1H3/t19-/m0/s1
• InChIKey: QBRSVZOSMKMXDX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1-(3-methylphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-1-(3-methylphenyl)pyrazole
• Synonyms: (9aS)-2-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6620801
• LogD (pH = 7.4): -0.08337334
• Log P: 2.8865263
• Molar Refractivity: 96.1303 cm^3
• Polarizability: 37.382828 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: 2.65
• LOG S: -2.72
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3