2-{3-[3-(pyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}-N-(1,3-thiazol-2-yl)butanamide

• ChemBase ID: 828423
• Molecular Formular: C20H18N6OS
• Molecular Mass: 390.46152
• Monoisotopic Mass: 390.12628023
• SMILES: n1(nc(cc1)c1cc(c2ncccn2)ccc1)C(C(=O)Nc1nccs1)CC
• Canonical SMILES: CCC(n1ccc(n1)c1cccc(c1)c1ncccn1)C(=O)Nc1nccs1
• InChI: InChI=1S/C20H18N6OS/c1-2-17(19(27)24-20-23-10-12-28-20)26-11-7-16(25-26)14-5-3-6-15(13-14)18-21-8-4-9-22-18/h3-13,17H,2H2,1H3,(H,23,24,27)
• InChIKey: NRLVZLYBTKRTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(pyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}-N-(1,3-thiazol-2-yl)butanamide
• IUPAC Traditional name: 2-{3-[3-(pyrimidin-2-yl)phenyl]pyrazol-1-yl}-N-(1,3-thiazol-2-yl)butanamide
• Synonyms: 2-{3-[3-(2-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}-N-1,3-thiazol-2-ylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.52217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.088731
• LogD (pH = 7.4): 4.088573
• Log P: 4.0888915
• Molar Refractivity: 129.8625 cm^3
• Polarizability: 42.50958 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -4.64
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6