N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}acetamide

• ChemBase ID: 334304
• Molecular Formular: C15H23N5OS
• Molecular Mass: 321.44102
• Monoisotopic Mass: 321.16233138
• SMILES: c1(nc(cs1)C(C)(C)C)NC(=O)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(CC(=O)Nc1scc(n1)C(C)(C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C15H23N5OS/c1-15(2,3)12-10-22-14(18-12)19-13(21)9-20(4)6-5-11-7-16-17-8-11/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)(H,18,19,21)
• InChIKey: VZCDCIKXHKQQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}acetamide
• Synonyms: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{methyl[2-(1H-pyrazol-4-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.612752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2799798
• LogD (pH = 7.4): 2.5740268
• Log P: 2.6937225
• Molar Refractivity: 90.3806 cm^3
• Polarizability: 33.674084 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -3.63
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7