1-[(2-chlorophenyl)methyl]-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 745436
• Molecular Formular: C18H17ClN6OS
• Molecular Mass: 400.88518
• Monoisotopic Mass: 400.08730787
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H17ClN6OS/c1-11-12(2)27-18-21-14(9-25(11)18)7-20-17(26)16-10-24(23-22-16)8-13-5-3-4-6-15(13)19/h3-6,9-10H,7-8H2,1-2H3,(H,20,26)
• InChIKey: PHBNTHUMLHEJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.523265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2347202
• LogD (pH = 7.4): 3.279653
• Log P: 3.2802866
• Molar Refractivity: 128.0897 cm^3
• Polarizability: 39.010574 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -5.99
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5