1-{2-[1-butyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 440025
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: n1c(n(nc1C1COCC1)CCCC)c1c(N2C(=O)NC(=O)CC2)cccc1
• Canonical SMILES: CCCCn1nc(nc1c1ccccc1N1CCC(=O)NC1=O)C1COCC1
• InChI: InChI=1S/C20H25N5O3/c1-2-3-10-25-19(22-18(23-25)14-9-12-28-13-14)15-6-4-5-7-16(15)24-11-8-17(26)21-20(24)27/h4-7,14H,2-3,8-13H2,1H3,(H,21,26,27)
• InChIKey: BILDXEOWFIRYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-butyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-{2-[2-butyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]phenyl}-1,3-diazinane-2,4-dione
• Synonyms: 1-{2-[1-butyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124282
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3457942
• LogD (pH = 7.4): 2.3457406
• Log P: 2.345822
• Molar Refractivity: 126.0926 cm^3
• Polarizability: 40.124767 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: 0.46
• LOG S: -2.39
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6