N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 689135
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C12H19N5O2/c1-2-3-9-8-10(16-15-9)11(18)13-4-6-17-7-5-14-12(17)19/h8H,2-7H2,1H3,(H,13,18)(H,14,19)(H,15,16)
• InChIKey: JXQSMKPLUFQIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.797236
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.48778155
• LogD (pH = 7.4): -0.4893291
• Log P: -0.4876336
• Molar Refractivity: 71.3121 cm^3
• Polarizability: 26.324453 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.38
• LOG S: -2.12
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6