1-{3-[3-(3-methylthiophen-2-yl)phenyl]-1H-pyrazol-1-yl}propan-2-ol

• ChemBase ID: 788699
• Molecular Formular: C17H18N2OS
• Molecular Mass: 298.40262
• Monoisotopic Mass: 298.11398421
• SMILES: n1n(ccc1c1cc(c2c(ccs2)C)ccc1)CC(O)C
• Canonical SMILES: CC(Cn1ccc(n1)c1cccc(c1)c1sccc1C)O
• InChI: InChI=1S/C17H18N2OS/c1-12-7-9-21-17(12)15-5-3-4-14(10-15)16-6-8-19(18-16)11-13(2)20/h3-10,13,20H,11H2,1-2H3
• InChIKey: HYIZOTNMMVHELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(3-methylthiophen-2-yl)phenyl]-1H-pyrazol-1-yl}propan-2-ol
• IUPAC Traditional name: 1-{3-[3-(3-methylthiophen-2-yl)phenyl]pyrazol-1-yl}propan-2-ol
• Synonyms: 1-{3-[3-(3-methyl-2-thienyl)phenyl]-1H-pyrazol-1-yl}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121554
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0983424
• LogD (pH = 7.4): 4.098448
• Log P: 4.098449
• Molar Refractivity: 97.504 cm^3
• Polarizability: 35.561245 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.92
• LOG S: -4.72
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4