2-[4-(1H-pyrazol-3-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 475112
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: N1(C(CN(Cc2n[nH]cc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc[nH]n1
• InChI: InChI=1S/C15H22N4OS/c20-8-4-14-11-18(10-13-3-5-16-17-13)6-7-19(14)12-15-2-1-9-21-15/h1-3,5,9,14,20H,4,6-8,10-12H2,(H,16,17)
• InChIKey: HJHPWVFVFNSTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-pyrazol-3-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(1H-pyrazol-3-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(1H-pyrazol-3-ylmethyl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2157196
• LogD (pH = 7.4): 0.5437894
• Log P: 1.2143973
• Molar Refractivity: 86.1464 cm^3
• Polarizability: 33.057228 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -0.64
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6