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

• ChemBase ID: 515276
• Molecular Formular: C14H16N6OS
• Molecular Mass: 316.38144
• Monoisotopic Mass: 316.11063016
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1nc(c2c(ncs2)C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1ccc(n1)c1scnc1C
• InChI: InChI=1S/C14H16N6OS/c1-9-6-12(19(3)17-9)16-13(21)7-20-5-4-11(18-20)14-10(2)15-8-22-14/h4-6,8H,7H2,1-3H3,(H,16,21)
• InChIKey: KIVKTVCESHDFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.27
• LOG S: -2.6
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 106.4197 cm^3
• Polarizability: 32.465275 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.067152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7810961
• LogD (pH = 7.4): 0.7818466
• Log P: 0.781857