N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 825854
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n1c(scc1CN(C(=O)c1ccc(c2nc[nH]n2)cc1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C17H19N5OS/c1-11(2)16-20-14(9-24-16)8-22(3)17(23)13-6-4-12(5-7-13)15-18-10-19-21-15/h4-7,9-11H,8H2,1-3H3,(H,18,19,21)
• InChIKey: VZWXJJAYSVXVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.440291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0739627
• LogD (pH = 7.4): 3.0707786
• Log P: 3.0746539
• Molar Refractivity: 106.1433 cm^3
• Polarizability: 35.86178 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5