2-methyl-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1-(propan-2-yl)piperazine

• ChemBase ID: 715365
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(N(CC1)C(C)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(C(C1)C)C(C)C)C
• InChI: InChI=1S/C16H28N4/c1-6-7-19-12-16(15(5)17-19)11-18-8-9-20(13(2)3)14(4)10-18/h6,12-14H,1,7-11H2,2-5H3
• InChIKey: XPMCEEPKJBWQSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1-(propan-2-yl)piperazine
• IUPAC Traditional name: 1-isopropyl-2-methyl-4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazine
• Synonyms: 4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-isopropyl-2-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8900063
• LogD (pH = 7.4): 0.7597113
• Log P: 2.2422001
• Molar Refractivity: 96.8946 cm^3
• Polarizability: 33.09517 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.53
• LOG S: -1.51
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5