5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 484594
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C16H26N4O/c1-12(2)14-10-15(18(3)17-14)16(21)20-9-5-8-19-7-4-6-13(19)11-20/h10,12-13H,4-9,11H2,1-3H3/t13-/m0/s1
• InChIKey: OAPJNZJOPPNZPL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 5-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-3-isopropyl-1-methylpyrazole
• Synonyms: (9aS)-2-[(3-isopropyl-1-methyl-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): -2.018911
• LogD (pH = 7.4): -0.73484033
• Log P: 1.3666356
• Molar Refractivity: 95.6303 cm^3
• Polarizability: 31.984594 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: 0.43
• LOG S: -1.69
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2