N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}acetamide

• ChemBase ID: 480626
• Molecular Formular: C16H25N5OS
• Molecular Mass: 335.4676
• Monoisotopic Mass: 335.17798145
• SMILES: c1(nc(cs1)C(C)(C)C)NC(=O)CNC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NCC(=O)Nc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C16H25N5OS/c1-6-11(12-7-8-18-21(12)5)17-9-14(22)20-15-19-13(10-23-15)16(2,3)4/h7-8,10-11,17H,6,9H2,1-5H3,(H,19,20,22)
• InChIKey: QVZRDRWDRSONIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}acetamide
• IUPAC Traditional name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[1-(2-methylpyrazol-3-yl)propyl]amino}acetamide
• Synonyms: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.615128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1807986
• LogD (pH = 7.4): 2.735115
• Log P: 3.004788
• Molar Refractivity: 104.3672 cm^3
• Polarizability: 35.50452 Å^3
• Polar Surface Area: 71.84 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: 2.49
• LOG S: -3.77
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7