5-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 703342
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c1(c2n(nc(n2)CCOC)Cc2ccccc2)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: COCCc1nn(c(n1)c1cn(C)c(=O)[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C17H19N5O3/c1-21-11-13(16(23)19-17(21)24)15-18-14(8-9-25-2)20-22(15)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,19,23,24)
• InChIKey: VERRTCBGIUXGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[2-benzyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.530223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7296715
• LogD (pH = 7.4): 1.7265339
• Log P: 1.7297121
• Molar Refractivity: 103.2626 cm^3
• Polarizability: 34.521328 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -2.02
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 6