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

• ChemBase ID: 638763
• Molecular Formular: C19H34N6
• Molecular Mass: 346.51346
• Monoisotopic Mass: 346.28449512
• SMILES: c1(c(nn(c1)CCN1CCN(CC1)C)C)CN1CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)Cc1cn(nc1C)CCN1CCN(CC1)C
• InChI: InChI=1S/C19H34N6/c1-4-5-22-10-12-24(13-11-22)16-19-17-25(20-18(19)2)15-14-23-8-6-21(3)7-9-23/h4,17H,1,5-16H2,2-3H3
• InChIKey: JXUPBCGXJNWSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.122707
• LogD (pH = 7.4): -0.6026921
• Log P: 0.9180063
• Molar Refractivity: 117.3776 cm^3
• Polarizability: 40.85979 Å^3
• Polar Surface Area: 30.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.59
• LOG S: -1.22
• Polar Surface Area: 30.78 Å^2
• Rotatable Bonds: 7