3-{1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 771114
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)c1cccs1)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N3O3S/c1-23-18(19-8-4-10-28-19)12-17(22-23)20(25)24-9-3-7-16(13-24)14-5-2-6-15(11-14)21(26)27/h2,4-6,8,10-12,16H,3,7,9,13H2,1H3,(H,26,27)
• InChIKey: QZEDWJRFCDWKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-(1-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9658512
• LogD (pH = 7.4): 0.30094284
• Log P: 3.436049
• Molar Refractivity: 119.3296 cm^3
• Polarizability: 41.74597 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.93
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4