N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 453739
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1(C(C(=O)NCc2c(ncs2)c2ccccc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-2-14(21-10-6-9-20-21)17(22)18-11-15-16(19-12-23-15)13-7-4-3-5-8-13/h3-10,12,14H,2,11H2,1H3,(H,18,22)
• InChIKey: LDCFJVZWADZGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.528438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9357555
• LogD (pH = 7.4): 2.9358883
• Log P: 2.9358902
• Molar Refractivity: 101.1521 cm^3
• Polarizability: 35.864796 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: 2.73
• LOG S: -3.91
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6