2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 340047
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1(C(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)C)nc(cc1C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-13-15(2)24(21-14)16(3)19(25)22-9-11-23(12-10-22)20(26)17-5-7-18(27-4)8-6-17/h5-8,13,16H,9-12H2,1-4H3
• InChIKey: AYEBIIMGVBXRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(4-methoxybenzoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1873564
• LogD (pH = 7.4): 1.1896818
• Log P: 1.1897116
• Molar Refractivity: 114.3517 cm^3
• Polarizability: 38.99501 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: 1.61
• LOG S: -3.28
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4