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

• ChemBase ID: 788410
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: n1c(scc1CNC(=O)C(n1nccc1)CC)c1ncccn1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C15H16N6OS/c1-2-12(21-8-4-7-19-21)14(22)18-9-11-10-23-15(20-11)13-16-5-3-6-17-13/h3-8,10,12H,2,9H2,1H3,(H,18,22)
• InChIKey: KRVGCSUYPIKKDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.734426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5897585
• LogD (pH = 7.4): 1.5898598
• Log P: 1.5898631
• Molar Refractivity: 118.1224 cm^3
• Polarizability: 32.8128 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.15
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6