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

• ChemBase ID: 382316
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: C1(=O)N(c2c(c3n(ncn3)CCc3ccccc3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1c1ncnn1CCc1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-18-11-12-24(20(27)23-18)17-9-5-4-8-16(17)19-21-14-22-25(19)13-10-15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,23,26,27)
• InChIKey: SHLUSOGLPHZUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4476173
• LogD (pH = 7.4): 2.44759
• Log P: 2.4476717
• Molar Refractivity: 122.9665 cm^3
• Polarizability: 38.68607 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.71
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5