4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 569289
• Molecular Formular: C18H18N4O4S
• Molecular Mass: 386.42492
• Monoisotopic Mass: 386.10487608
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(C(=O)c2c(ncs2)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1scnc1C)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H18N4O4S/c1-12-15(27-11-19-12)16(23)21-8-5-18(6-9-21,17(24)25)22-7-4-13(20-22)14-3-2-10-26-14/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,24,25)
• InChIKey: XLRPOLAKDVRCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1H-pyrazol-1-yl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[3-(furan-2-yl)pyrazol-1-yl]-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-[3-(2-furyl)-1H-pyrazol-1-yl]-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7324214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5390935
• LogD (pH = 7.4): -2.0622177
• Log P: 1.231036
• Molar Refractivity: 108.2177 cm^3
• Polarizability: 37.863205 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.49
• LOG S: -2.44
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4