N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 411761
• Molecular Formular: C21H21N5OS
• Molecular Mass: 391.48934
• Monoisotopic Mass: 391.14668132
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCCc1scnc1C
• InChI: InChI=1S/C21H21N5OS/c1-15-20(28-14-23-15)10-5-11-22-21(27)19-13-26(25-24-19)12-17-8-4-7-16-6-2-3-9-18(16)17/h2-4,6-9,13-14H,5,10-12H2,1H3,(H,22,27)
• InChIKey: IFNLJBQOMFTLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5743153
• LogD (pH = 7.4): 3.5746293
• Log P: 3.574652
• Molar Refractivity: 121.6909 cm^3
• Polarizability: 42.603325 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -5.98
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7