N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 544020
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: n1c(scc1CN(C(=O)c1cc2nn[nH]c2cc1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C15H17N5OS/c1-9(2)14-16-11(8-22-14)7-20(3)15(21)10-4-5-12-13(6-10)18-19-17-12/h4-6,8-9H,7H2,1-3H3,(H,17,18,19)
• InChIKey: RIPAEBBMXVVWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.20597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.429171
• LogD (pH = 7.4): 2.3691683
• Log P: 2.4305992
• Molar Refractivity: 85.8708 cm^3
• Polarizability: 33.103836 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.81
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4