3-{2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 466084
• Molecular Formular: C14H12ClN5O3
• Molecular Mass: 333.72978
• Monoisotopic Mass: 333.06286695
• SMILES: c1(c2n(ccn2)CCc2[nH]c(=O)[nH]n2)c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H12ClN5O3/c15-9-6-11-10(22-7-23-11)5-8(9)13-16-2-4-20(13)3-1-12-17-14(21)19-18-12/h2,4-6H,1,3,7H2,(H2,17,18,19,21)
• InChIKey: UFINDJANGIJNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[2-(6-chloro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3164015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2362161
• LogD (pH = 7.4): 1.6501639
• Log P: 1.7089835
• Molar Refractivity: 90.8887 cm^3
• Polarizability: 31.497648 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.23
• LOG S: -2.75
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 4