3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one

• ChemBase ID: 706100
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(c(nn(c1C)CCC(=O)N1CCC(N(C)C)CCC1)C)C(=O)C
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-13-18(15(3)23)14(2)22(19-13)12-9-17(24)21-10-6-7-16(8-11-21)20(4)5/h16H,6-12H2,1-5H3
• InChIKey: ZAKBEMLIKWZCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
• Synonyms: 1-(1-{3-[4-(dimethylamino)-1-azepanyl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.327117
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2481422
• LogD (pH = 7.4): -2.1756275
• Log P: 0.18925925
• Molar Refractivity: 107.6007 cm^3
• Polarizability: 36.670536 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -2.82
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5