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

• ChemBase ID: 676575
• Molecular Formular: C17H18ClN5O3
• Molecular Mass: 375.80952
• Monoisotopic Mass: 375.10981714
• SMILES: c1(n(nc(n1)CCOC)Cc1ccc(Cl)cc1)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: COCCc1nn(c(n1)Cn1ccc(=O)[nH]c1=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN5O3/c1-26-9-7-14-19-15(11-22-8-6-16(24)20-17(22)25)23(21-14)10-12-2-4-13(18)5-3-12/h2-6,8H,7,9-11H2,1H3,(H,20,24,25)
• InChIKey: GUMYXIZQQAUTPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.749209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0081773
• LogD (pH = 7.4): 2.0065103
• Log P: 2.0084357
• Molar Refractivity: 108.0777 cm^3
• Polarizability: 36.367702 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.97
• LOG S: -2.77
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 7