2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl}ethan-1-one

• ChemBase ID: 453716
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC2N(CCC1)CCC2
• Canonical SMILES: O=C(N1CCCN2C(C1)CCC2)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-17(14(3)22)13(2)21(18-12)11-16(23)20-9-5-8-19-7-4-6-15(19)10-20/h15H,4-11H2,1-3H3
• InChIKey: CKXXNTAYPSVIGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-{octahydropyrrolo[1,2-a][1,4]diazepin-2-yl}ethanone
• Synonyms: 1-{1-[2-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319859
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4359102
• LogD (pH = 7.4): -1.8566447
• Log P: -0.21927844
• Molar Refractivity: 100.9323 cm^3
• Polarizability: 34.108665 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.86
• LOG S: -1.18
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3