2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one

• ChemBase ID: 682100
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-12-16(2)24(21-15)13-19(25)22-10-11-23(20(3,4)14-22)17-8-6-7-9-18(17)26-5/h6-9,12H,10-11,13-14H2,1-5H3
• InChIKey: PCTJRUUUIJCJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethanone
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1253946
• LogD (pH = 7.4): 2.1281157
• Log P: 2.1281505
• Molar Refractivity: 114.4716 cm^3
• Polarizability: 39.125477 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.99
• LOG S: -4.35
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4