3-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase ID: 500286
• Molecular Formular: C14H26N4O
• Molecular Mass: 266.38244
• Monoisotopic Mass: 266.21066147
• SMILES: c1([nH]nc(c1)CN(C(CC(=O)NC)C)C)C(C)(C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1n[nH]c(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C14H26N4O/c1-10(7-13(19)15-5)18(6)9-11-8-12(17-16-11)14(2,3)4/h8,10H,7,9H2,1-6H3,(H,15,19)(H,16,17)
• InChIKey: IKHRIKBICYKFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC Traditional name: 3-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino}-N-methylbutanamide
• Synonyms: 3-[[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.80769175
• LogD (pH = 7.4): 0.878684
• Log P: 1.3136604
• Molar Refractivity: 78.231 cm^3
• Polarizability: 30.043785 Å^3
• Polar Surface Area: 61.02 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: 1.25
• LOG S: -2.21
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6