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

• ChemBase ID: 707046
• Molecular Formular: C15H17ClN4O2
• Molecular Mass: 320.77408
• Monoisotopic Mass: 320.10400348
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(cc3c(c2)OCO3)Cl)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C15H17ClN4O2/c1-9-17-15(19-18-9)12-3-2-4-20(12)7-10-5-13-14(6-11(10)16)22-8-21-13/h5-6,12H,2-4,7-8H2,1H3,(H,17,18,19)
• InChIKey: WKIGBMAMZKWVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.358537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4895012
• LogD (pH = 7.4): 2.725774
• Log P: 2.774849
• Molar Refractivity: 83.8842 cm^3
• Polarizability: 31.99281 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -2.03
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 3