5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-cyclopropyl-1H-1,2,4-triazole

• ChemBase ID: 766685
• Molecular Formular: C14H14ClN3O2
• Molecular Mass: 291.73286
• Monoisotopic Mass: 291.07745438
• SMILES: n1c(n[nH]c1Cc1c(cc2c(c1)OCCO2)Cl)C1CC1
• Canonical SMILES: Clc1cc2OCCOc2cc1Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H14ClN3O2/c15-10-7-12-11(19-3-4-20-12)5-9(10)6-13-16-14(18-17-13)8-1-2-8/h5,7-8H,1-4,6H2,(H,16,17,18)
• InChIKey: FFUUGRBJTZSZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-cyclopropyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-5-cyclopropyl-2H-1,2,4-triazole
• Synonyms: 5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-cyclopropyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.701698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8770335
• LogD (pH = 7.4): 2.8752754
• Log P: 2.877381
• Molar Refractivity: 75.8679 cm^3
• Polarizability: 28.559807 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.92
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3