N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 465691
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: C1(=O)N(CCNC(=O)C(n2nccc2)CC)CCN1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C12H19N5O2/c1-2-10(17-7-3-4-15-17)11(18)13-5-8-16-9-6-14-12(16)19/h3-4,7,10H,2,5-6,8-9H2,1H3,(H,13,18)(H,14,19)
• InChIKey: ZXCOFYOLXWNGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.664323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6488508
• LogD (pH = 7.4): -0.6487478
• Log P: -0.64874625
• Molar Refractivity: 80.6775 cm^3
• Polarizability: 26.599434 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.41
• LOG S: -2.1
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6