4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase ID: 770888
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(n2c(nn1)cccc2)Cn1nnc(c1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(c1nnn(c1)Cc1nnc2n1cccc2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N6O2/c1-13(8-14-5-6-16-17(9-14)27-12-26-16)15-10-24(23-20-15)11-19-22-21-18-4-2-3-7-25(18)19/h2-7,9-10,13H,8,11-12H2,1H3
• InChIKey: DGCPCQMVSIPERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazole
• Synonyms: 3-({4-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-1,2,3-triazol-1-yl}methyl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2198944
• LogD (pH = 7.4): 2.2202158
• Log P: 2.2202199
• Molar Refractivity: 111.6084 cm^3
• Polarizability: 37.145782 Å^3
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.16
• LOG S: -4.54
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 5