4-ethyl-5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 698465
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1)N
• InChI: InChI=1S/C20H23N5OS/c1-2-16-18(27-20(21)23-16)19(26)25-10-6-9-14(12-25)17-15(11-22-24-17)13-7-4-3-5-8-13/h3-5,7-8,11,14H,2,6,9-10,12H2,1H3,(H2,21,23)(H,22,24)
• InChIKey: BYSDPCCEQJIQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-ethyl-5-[3-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine
• Synonyms: 4-ethyl-5-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.225051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8538249
• LogD (pH = 7.4): 2.855877
• Log P: 2.8559031
• Molar Refractivity: 108.7793 cm^3
• Polarizability: 41.50968 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.86
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4