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

• ChemBase ID: 444307
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: n1(c(nc(n1)C(C)C)Cn1c(=O)[nH]c(=O)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cn1ccc(=O)[nH]c1=O)C(C)C
• InChI: InChI=1S/C17H19N5O3/c1-11(2)16-18-14(10-21-9-8-15(23)19-17(21)24)22(20-16)12-6-4-5-7-13(12)25-3/h4-9,11H,10H2,1-3H3,(H,19,23,24)
• InChIKey: QSRVEJNKNOLEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.749189
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3981931
• LogD (pH = 7.4): 2.3963957
• Log P: 2.3983192
• Molar Refractivity: 92.6304 cm^3
• Polarizability: 35.168613 Å^3
• Polar Surface Area: 89.35 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: 1.38
• LOG S: -2.87
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 5