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

• ChemBase ID: 792803
• Molecular Formular: C14H18ClN7O
• Molecular Mass: 335.79202
• Monoisotopic Mass: 335.12613591
• SMILES: c1(c2n(C(c3[nH]c(=O)[nH]n3)C)ccn2)c([nH]c(n1)CCCC)Cl
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)c1nccn1C(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C14H18ClN7O/c1-3-4-5-9-17-10(11(15)18-9)13-16-6-7-22(13)8(2)12-19-14(23)21-20-12/h6-8H,3-5H2,1-2H3,(H,17,18)(H2,19,20,21,23)
• InChIKey: ZODVWBIDKKXTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.102443
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0237405
• LogD (pH = 7.4): 2.0390875
• Log P: 2.1126306
• Molar Refractivity: 95.7698 cm^3
• Polarizability: 33.209713 Å^3
• Polar Surface Area: 99.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.13
• LOG S: -2.61
• Polar Surface Area: 108.04 Å^2
• Rotatable Bonds: 6