N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase ID: 343982
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(C(c1nccs1)C)C)CCc1ccccc1
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H23N5O2S/c1-14(18-20-10-12-27-18)22(3)17(25)13-24-19(26)23(15(2)21-24)11-9-16-7-5-4-6-8-16/h4-8,10,12,14H,9,11,13H2,1-3H3
• InChIKey: QPBJOMIPZZNEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• Synonyms: N-methyl-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.510566
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0440502
• LogD (pH = 7.4): 2.0442154
• Log P: 2.0442173
• Molar Refractivity: 103.6687 cm^3
• Polarizability: 39.698692 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.03
• LOG S: -2.89
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 7