1-{1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase ID: 865187
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCCC1=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C15H23N5O2/c1-11-8-13(16)20(17-11)10-15(22)18-6-2-4-12(9-18)19-7-3-5-14(19)21/h8,12H,2-7,9-10,16H2,1H3
• InChIKey: AKQPRTYCLBEYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{1-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]piperidin-3-yl}pyrrolidin-2-one
• Synonyms: 1-{1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1735069
• LogD (pH = 7.4): -1.150955
• Log P: -1.1506597
• Molar Refractivity: 93.6036 cm^3
• Polarizability: 31.298664 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.58
• LOG S: -2.24
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 3