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

• ChemBase ID: 421226
• Molecular Formular: C15H14ClN5O2
• Molecular Mass: 331.75696
• Monoisotopic Mass: 331.08360239
• SMILES: c1(c2n(ccn2)CCn2nnc(c2)C)c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1nnn(c1)CCn1ccnc1c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C15H14ClN5O2/c1-10-8-21(19-18-10)5-4-20-3-2-17-15(20)11-6-13-14(7-12(11)16)23-9-22-13/h2-3,6-8H,4-5,9H2,1H3
• InChIKey: AXDSOFQRIQFRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.843134
• LogD (pH = 7.4): 2.297933
• Log P: 2.3105755
• Molar Refractivity: 105.5237 cm^3
• Polarizability: 32.622177 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -2.8
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 4