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

• ChemBase ID: 551498
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(c1ncnn1C)CC)CCc1ccccc1
• Canonical SMILES: CCC(c1ncnn1C)NC(=O)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H25N7O2/c1-4-16(18-20-13-21-24(18)3)22-17(27)12-26-19(28)25(14(2)23-26)11-10-15-8-6-5-7-9-15/h5-9,13,16H,4,10-12H2,1-3H3,(H,22,27)
• InChIKey: HRUQSMHKBVNRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.476429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4255702
• LogD (pH = 7.4): 1.4256077
• Log P: 1.4256114
• Molar Refractivity: 116.1651 cm^3
• Polarizability: 39.61314 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.46
• LOG S: -2.91
• Polar Surface Area: 99.63 Å^2
• Rotatable Bonds: 8