1-(propan-2-yl)-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 838592
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H16N6OS/c1-10(2)21-8-11(6-19-21)14(22)18-7-12-9-23-15(20-12)13-16-4-3-5-17-13/h3-6,8-10H,7H2,1-2H3,(H,18,22)
• InChIKey: VWMKCYUEQDXIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3778305
• LogD (pH = 7.4): 1.377842
• Log P: 1.3778427
• Molar Refractivity: 119.4435 cm^3
• Polarizability: 32.53318 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.47
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5