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

• ChemBase ID: 489476
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: n1c(scc1CN(C(=O)c1ccc(c2n[nH]cc2)cc1)C)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H20N4OS/c1-12(2)17-20-15(11-24-17)10-22(3)18(23)14-6-4-13(5-7-14)16-8-9-19-21-16/h4-9,11-12H,10H2,1-3H3,(H,19,21)
• InChIKey: LEGWOKPGXPSOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4390798
• LogD (pH = 7.4): 3.4398131
• Log P: 3.4398227
• Molar Refractivity: 96.3223 cm^3
• Polarizability: 37.40441 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -3.28
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5