3-(1H-pyrazol-1-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}benzamide

• ChemBase ID: 574748
• Molecular Formular: C19H16N6OS
• Molecular Mass: 376.43494
• Monoisotopic Mass: 376.11063016
• SMILES: c1(nc(cs1)CCNC(=O)c1cc(n2nccc2)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H16N6OS/c26-18(14-4-1-5-16(12-14)25-11-3-9-23-25)22-10-6-15-13-27-19(24-15)17-20-7-2-8-21-17/h1-5,7-9,11-13H,6,10H2,(H,22,26)
• InChIKey: PKIBSOUURVSHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}benzamide
• IUPAC Traditional name: 3-(pyrazol-1-yl)-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}benzamide
• Synonyms: 3-(1H-pyrazol-1-yl)-N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4598632
• LogD (pH = 7.4): 2.4599197
• Log P: 2.4599204
• Molar Refractivity: 124.4338 cm^3
• Polarizability: 39.139706 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: 1.61
• LOG S: -3.32
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6