1-{5-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one

• ChemBase ID: 638734
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: n1(c(ncn1)c1cc(N2C(=O)NCC2)c(cc1)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N5O3/c1-13-2-4-15(9-16(13)24-7-6-21-20(24)26)19-22-11-23-25(19)10-14-3-5-17-18(8-14)28-12-27-17/h2-5,8-9,11H,6-7,10,12H2,1H3,(H,21,26)
• InChIKey: YBOCUCQCFTXEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{5-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]-2-methylphenyl}imidazolidin-2-one
• Synonyms: 1-{5-[1-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4207838
• LogD (pH = 7.4): 2.4208655
• Log P: 2.4208665
• Molar Refractivity: 124.2411 cm^3
• Polarizability: 39.243164 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -3.7
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4