2-[4-(1-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 568677
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: c1(C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C15H23N5O2/c1-17-11-13(10-16-17)15(22)20-8-6-18(7-9-20)12-14(21)19-4-2-3-5-19/h10-11H,2-9,12H2,1H3
• InChIKey: YYVVDUPHHWJPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-methyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2932501
• LogD (pH = 7.4): -0.9366998
• Log P: -0.92959183
• Molar Refractivity: 95.1245 cm^3
• Polarizability: 31.4727 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.85
• LOG S: -2.01
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3