1-(3-methoxyphenyl)-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-2-one

• ChemBase ID: 670962
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1)C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-18(15(2)22(3)21-14)8-9-19(25)23-10-11-24(20(26)13-23)16-6-5-7-17(12-16)27-4/h5-7,12H,8-11,13H2,1-4H3
• InChIKey: NFESTHAYEPNBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-4-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-4-[3-(trimethylpyrazol-4-yl)propanoyl]piperazin-2-one
• Synonyms: 1-(3-methoxyphenyl)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.297945
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8993987
• LogD (pH = 7.4): 0.90188706
• Log P: 0.9019189
• Molar Refractivity: 114.1988 cm^3
• Polarizability: 39.117126 Å^3
• Polar Surface Area: 67.67 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: 1.62
• LOG S: -3.28
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5