2-{3-[3-(6-methylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 747966
• Molecular Formular: C21H19N5OS
• Molecular Mass: 389.47346
• Monoisotopic Mass: 389.13103125
• SMILES: n1(nc(cc1)c1cc(c2nc(ccc2)C)ccc1)C(C(=O)Nc1nccs1)C
• Canonical SMILES: O=C(C(n1ccc(n1)c1cccc(c1)c1cccc(n1)C)C)Nc1nccs1
• InChI: InChI=1S/C21H19N5OS/c1-14-5-3-8-18(23-14)16-6-4-7-17(13-16)19-9-11-26(25-19)15(2)20(27)24-21-22-10-12-28-21/h3-13,15H,1-2H3,(H,22,24,27)
• InChIKey: WQMFFCBSXYLPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(6-methylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-{3-[3-(6-methylpyridin-2-yl)phenyl]pyrazol-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-{3-[3-(6-methyl-2-pyridinyl)phenyl]-1H-pyrazol-1-yl}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.524888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.062976
• LogD (pH = 7.4): 4.2026176
• Log P: 4.205047
• Molar Refractivity: 120.4619 cm^3
• Polarizability: 44.013687 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -5.42
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5