N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 786828
• Molecular Formular: C21H21N5OS
• Molecular Mass: 391.48934
• Monoisotopic Mass: 391.14668132
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C21H21N5OS/c1-14-15(2)28-20(23-14)10-11-22-21(27)19-13-26(25-24-19)12-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,13H,10-12H2,1-2H3,(H,22,27)
• InChIKey: KZHLVXWMJPMCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.717482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.663853
• LogD (pH = 7.4): 3.6649895
• Log P: 3.6650226
• Molar Refractivity: 121.4795 cm^3
• Polarizability: 42.523293 Å^3
• Polar Surface Area: 72.7 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: 3.05
• LOG S: -6.32
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6