4-{5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 536766
• Molecular Formular: C20H19N3O3S
• Molecular Mass: 381.44816
• Monoisotopic Mass: 381.11471248
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H19N3O3S/c24-15-7-5-13(6-8-15)16-11-17(22-21-16)20(26)23-9-1-3-14(12-23)19(25)18-4-2-10-27-18/h2,4-8,10-11,14,24H,1,3,9,12H2,(H,21,22)
• InChIKey: GKGRSHXTQGIUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 4-{5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: (1-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.135156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1209514
• LogD (pH = 7.4): 3.1132474
• Log P: 3.1210723
• Molar Refractivity: 104.1747 cm^3
• Polarizability: 40.16597 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -2.24
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4