N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 352277
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(ncc(s1)CNC(=O)C(n1nccc1)CC)c1ccccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-2-15(21-10-6-9-20-21)16(22)18-11-14-12-19-17(23-14)13-7-4-3-5-8-13/h3-10,12,15H,2,11H2,1H3,(H,18,22)
• InChIKey: BSRLAVOBQNNEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.537164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.927252
• LogD (pH = 7.4): 2.9275804
• Log P: 2.927585
• Molar Refractivity: 111.4895 cm^3
• Polarizability: 35.194134 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.0
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6