2-{4-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 460064
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(=O)N(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H21N5O3/c1-13-20(15(3)26)14(2)25(22-13)12-18(27)23-8-9-24(19(28)11-23)17-7-5-4-6-16(17)10-21/h4-7H,8-9,11-12H2,1-3H3
• InChIKey: NBEOMFQKXKPDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-{4-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.992553
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.13152225
• LogD (pH = 7.4): -0.13100636
• Log P: -0.13099977
• Molar Refractivity: 114.036 cm^3
• Polarizability: 38.59889 Å^3
• Polar Surface Area: 99.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.14
• LOG S: -3.21
• Polar Surface Area: 99.3 Å^2
• Rotatable Bonds: 4