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

• ChemBase ID: 390181
• Molecular Formular: C20H17N5OS
• Molecular Mass: 375.44688
• Monoisotopic Mass: 375.11538119
• SMILES: c1(nc(cs1)CCNC(=O)c1ccc(c2n[nH]cc2)cc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C20H17N5OS/c26-19(15-5-3-14(4-6-15)18-8-11-23-25-18)22-10-7-17-13-27-20(24-17)16-2-1-9-21-12-16/h1-6,8-9,11-13H,7,10H2,(H,22,26)(H,23,25)
• InChIKey: UNAZXXMFSNXYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.380058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8814611
• LogD (pH = 7.4): 2.893514
• Log P: 2.8936703
• Molar Refractivity: 115.4276 cm^3
• Polarizability: 41.35114 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.26
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6