N-methyl-3-[methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]butanamide

• ChemBase ID: 319489
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: c1(c(nn(c1)CC=C)C)CN(C(CC(=O)NC)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(CC(=O)NC)C)C)C
• InChI: InChI=1S/C14H24N4O/c1-6-7-18-10-13(12(3)16-18)9-17(5)11(2)8-14(19)15-4/h6,10-11H,1,7-9H2,2-5H3,(H,15,19)
• InChIKey: QKONPMWKBXIBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[methyl({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amino]butanamide
• IUPAC Traditional name: N-methyl-3-[methyl({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amino]butanamide
• Synonyms: 3-[[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.852562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1171668
• LogD (pH = 7.4): -0.36484906
• Log P: 0.75342715
• Molar Refractivity: 89.18 cm^3
• Polarizability: 29.800476 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.84
• LOG S: -1.85
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7