2-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-N-(propan-2-yl)acetamide

• ChemBase ID: 325882
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCC(=O)NC(C)C)C(C)C
• InChI: InChI=1S/C14H24N4O2/c1-6-18-12(7-11(17-18)9(2)3)14(20)15-8-13(19)16-10(4)5/h7,9-10H,6,8H2,1-5H3,(H,15,20)(H,16,19)
• InChIKey: NHGZUBFCXDZGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[(2-ethyl-5-isopropylpyrazol-3-yl)formamido]-N-isopropylacetamide
• Synonyms: 1-ethyl-3-isopropyl-N-[2-(isopropylamino)-2-oxoethyl]-1H-pyrazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7951525
• LogD (pH = 7.4): 0.7952224
• Log P: 0.79522336
• Molar Refractivity: 89.3264 cm^3
• Polarizability: 29.468 Å^3
• Polar Surface Area: 76.02 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: 0.55
• LOG S: -1.72
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6