3-(5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 341523
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2scc(C#CCO)c2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCC(C1)c1[nH]ncc1CC
• InChI: InChI=1S/C18H23N3OS/c1-2-15-10-19-20-18(15)16-6-3-7-21(11-16)12-17-9-14(13-23-17)5-4-8-22/h9-10,13,16,22H,2-3,6-8,11-12H2,1H3,(H,19,20)
• InChIKey: BQMYDACCZXRWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24286063
• LogD (pH = 7.4): 1.3572389
• Log P: 2.9509857
• Molar Refractivity: 93.9093 cm^3
• Polarizability: 35.786144 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -3.1
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6