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

• ChemBase ID: 858479
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2nc(cs2)C)CC1
• Canonical SMILES: Cc1csc(n1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C18H20N4O3S/c1-13-12-26-16(19-13)11-21-8-5-18(6-9-21,17(23)24)22-7-4-14(20-22)15-3-2-10-25-15/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,23,24)
• InChIKey: XMQGRKCQHGVBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3815517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.90647286
• LogD (pH = 7.4): -1.0221668
• Log P: -0.9085502
• Molar Refractivity: 107.4315 cm^3
• Polarizability: 38.31554 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -6.7
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 5