1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 793471
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCN(C(=O)C2OCCC2)CC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C1CCCO1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H28N4O3/c1-13-15(14(2)20(3)19-13)6-7-17(23)21-8-10-22(11-9-21)18(24)16-5-4-12-25-16/h16H,4-12H2,1-3H3
• InChIKey: HKVQTVZUPJEUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: 1-(tetrahydrofuran-2-ylcarbonyl)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.9292
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.030110328
• LogD (pH = 7.4): -0.027621854
• Log P: -0.027590035
• Molar Refractivity: 106.2878 cm^3
• Polarizability: 36.215206 Å^3
• Polar Surface Area: 67.67 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: 0.1
• LOG S: -3.14
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4