1-{3-[3-(thiophen-3-yl)phenyl]-1H-pyrazol-1-yl}butan-2-ol

• ChemBase ID: 565021
• Molecular Formular: C17H18N2OS
• Molecular Mass: 298.40262
• Monoisotopic Mass: 298.11398421
• SMILES: n1n(ccc1c1cc(c2cscc2)ccc1)CC(O)CC
• Canonical SMILES: CCC(Cn1ccc(n1)c1cccc(c1)c1cscc1)O
• InChI: InChI=1S/C17H18N2OS/c1-2-16(20)11-19-8-6-17(18-19)14-5-3-4-13(10-14)15-7-9-21-12-15/h3-10,12,16,20H,2,11H2,1H3
• InChIKey: FNQRJGSFTYNCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(thiophen-3-yl)phenyl]-1H-pyrazol-1-yl}butan-2-ol
• IUPAC Traditional name: 1-{3-[3-(thiophen-3-yl)phenyl]pyrazol-1-yl}butan-2-ol
• Synonyms: 1-{3-[3-(3-thienyl)phenyl]-1H-pyrazol-1-yl}-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.110736
• LogD (pH = 7.4): 4.1108427
• Log P: 4.110844
• Molar Refractivity: 97.2027 cm^3
• Polarizability: 35.64404 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.04
• LOG S: -4.82
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5