2-benzyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 758468
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-12(8-15-9-13(2)21-22-15)19-18(23)16-11-24-17(20-16)10-14-6-4-3-5-7-14/h3-7,9,11-12H,8,10H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: XDAMAGKIKNUXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4685135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6048467
• LogD (pH = 7.4): 2.6061563
• Log P: 2.606173
• Molar Refractivity: 96.0853 cm^3
• Polarizability: 35.99712 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.71
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6