1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 557844
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: c1ccc2c(c1)CCC(C2)N1CCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C22H26N4O/c1-2-4-18-15-19(6-5-17(18)3-1)26-13-11-25(12-14-26)16-20-7-8-22(27-20)21-9-10-23-24-21/h1-4,7-10,19H,5-6,11-16H2,(H,23,24)
• InChIKey: HRUTVVUDAHQZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72638553
• LogD (pH = 7.4): 2.4704895
• Log P: 3.6366282
• Molar Refractivity: 108.3192 cm^3
• Polarizability: 42.606274 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -3.23
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4