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

• ChemBase ID: 413968
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: n1c(nn(c1Cn1c(=O)[nH]c(=O)cc1)Cc1c(C)cccc1)c1occc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)Cc1nc(nn1Cc1ccccc1C)c1ccco1
• InChI: InChI=1S/C19H17N5O3/c1-13-5-2-3-6-14(13)11-24-16(12-23-9-8-17(25)21-19(23)26)20-18(22-24)15-7-4-10-27-15/h2-10H,11-12H2,1H3,(H,21,25,26)
• InChIKey: ZENDPRBZKRQWEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(furan-2-yl)-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{[5-(furan-2-yl)-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{[3-(2-furyl)-1-(2-methylbenzyl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.749209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.881745
• LogD (pH = 7.4): 2.879857
• Log P: 2.8817797
• Molar Refractivity: 120.3389 cm^3
• Polarizability: 37.20908 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.4
• Polar Surface Area: 98.71 Å^2
• Rotatable Bonds: 5