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

• ChemBase ID: 623784
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(CC1)C(C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H26N4/c1-5-6-19-12-15(14(4)16-19)11-17-7-9-18(10-8-17)13(2)3/h5,12-13H,1,6-11H2,2-4H3
• InChIKey: IMAVNCFFIKFVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1179743
• LogD (pH = 7.4): 0.61716026
• Log P: 1.8256252
• Molar Refractivity: 92.4758 cm^3
• Polarizability: 31.249752 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: 2.4
• LOG S: -2.15
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5