1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-yl)-5-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 733033
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1c(nc(n1c1cc2c(OCCO2)cc1)CCN1CCCC1)c1occc1
• Canonical SMILES: C1CCN(C1)CCc1nc(nn1c1ccc2c(c1)OCCO2)c1ccco1
• InChI: InChI=1S/C20H22N4O3/c1-2-9-23(8-1)10-7-19-21-20(17-4-3-11-25-17)22-24(19)15-5-6-16-18(14-15)27-13-12-26-16/h3-6,11,14H,1-2,7-10,12-13H2
• InChIKey: JFZWVDDUJUULHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-yl)-5-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(furan-2-yl)-5-[2-(pyrrolidin-1-yl)ethyl]-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-furyl)-5-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4690734
• LogD (pH = 7.4): 1.1597761
• Log P: 2.8341944
• Molar Refractivity: 112.4633 cm^3
• Polarizability: 39.75169 Å^3
• Polar Surface Area: 65.55 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: 3.33
• LOG S: -3.71
• Polar Surface Area: 65.55 Å^2
• Rotatable Bonds: 5