3-{4-[(1E)-3,3-dimethylbut-1-en-1-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide

• ChemBase ID: 440413
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: c1(c(n(nc1C)CCC(=O)N)C)/C=C/C(C)(C)C
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)/C=C/C(C)(C)C)C
• InChI: InChI=1S/C14H23N3O/c1-10-12(6-8-14(3,4)5)11(2)17(16-10)9-7-13(15)18/h6,8H,7,9H2,1-5H3,(H2,15,18)/b8-6+
• InChIKey: KZYWLMLUGCNPLK-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(1E)-3,3-dimethylbut-1-en-1-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide
• IUPAC Traditional name: 3-{4-[(1E)-3,3-dimethylbut-1-en-1-yl]-3,5-dimethylpyrazol-1-yl}propanamide
• Synonyms: 3-{4-[(1E)-3,3-dimethylbut-1-en-1-yl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.902339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7933605
• LogD (pH = 7.4): 1.7950413
• Log P: 1.7950628
• Molar Refractivity: 86.2933 cm^3
• Polarizability: 28.272379 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.18
• LOG S: -2.88
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 5