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

• ChemBase ID: 396278
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: c1(cc(sc1)CN1CCNCC1)c1n[nH]cc1
• Canonical SMILES: N1CCN(CC1)Cc1scc(c1)c1cc[nH]n1
• InChI: InChI=1S/C12H16N4S/c1-2-14-15-12(1)10-7-11(17-9-10)8-16-5-3-13-4-6-16/h1-2,7,9,13H,3-6,8H2,(H,14,15)
• InChIKey: STZBRSAKSHIPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[4-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazine
• Synonyms: 1-{[4-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.684803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5508265
• LogD (pH = 7.4): -0.21734324
• Log P: 1.6288552
• Molar Refractivity: 70.6976 cm^3
• Polarizability: 28.282164 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.77
• LOG S: -1.52
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3