2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

• ChemBase ID: 530390
• Molecular Formular: C11H15N5OS
• Molecular Mass: 265.3347
• Monoisotopic Mass: 265.09973113
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCCc1ncsc1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCCc1cscn1
• InChI: InChI=1S/C11H15N5OS/c1-8-4-10(12)16(15-8)5-11(17)13-3-2-9-6-18-7-14-9/h4,6-7H,2-3,5,12H2,1H3,(H,13,17)
• InChIKey: QPNLEZVTGBFPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.590735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6338325
• LogD (pH = 7.4): -0.6109906
• Log P: -0.6106916
• Molar Refractivity: 80.3083 cm^3
• Polarizability: 26.046268 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.72
• LOG S: -1.83
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5