5-acetyl-3-[1-butyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 711441
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(c2nc(nn2CCCC)Cc2sccc2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CCCCn1nc(nc1c1cc(C(=O)C)c([nH]c1=O)C)Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c1-4-5-8-23-18(21-17(22-23)10-14-7-6-9-26-14)16-11-15(13(3)24)12(2)20-19(16)25/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,20,25)
• InChIKey: MPNMMHDCZRQMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-3-[1-butyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-acetyl-3-[2-butyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-6-methyl-1H-pyridin-2-one
• Synonyms: 5-acetyl-3-[1-butyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.743533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5755248
• LogD (pH = 7.4): 3.5753477
• Log P: 3.5755277
• Molar Refractivity: 115.5313 cm^3
• Polarizability: 38.445404 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.9
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7