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

• ChemBase ID: 774057
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N3O4/c1-13-7-8-19(28-13)17-11-18(23-22-17)20(25)24-9-3-6-16(12-24)14-4-2-5-15(10-14)21(26)27/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,22,23)(H,26,27)
• InChIKey: CGHZXQVJDKOHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3245456
• LogD (pH = 7.4): -0.36239904
• Log P: 2.7950327
• Molar Refractivity: 104.7643 cm^3
• Polarizability: 39.972042 Å^3
• Polar Surface Area: 99.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -3.89
• Polar Surface Area: 99.43 Å^2
• Rotatable Bonds: 4