N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 451544
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCc1nc(C)[nH]c(=O)c1
• InChI: InChI=1S/C16H17N5O2S/c1-9-3-4-14(24-9)12-8-13(21-20-12)16(23)17-6-5-11-7-15(22)19-10(2)18-11/h3-4,7-8H,5-6H2,1-2H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: MIXFRYAPNVZCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.815941
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9522259
• LogD (pH = 7.4): 0.9368651
• Log P: 0.9524474
• Molar Refractivity: 93.625 cm^3
• Polarizability: 35.234344 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.82
• LOG S: -3.25
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5