3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase ID: 663658
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nc(nn1c1cc2c(OCCO2)cc1)C1CC1)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1c1ccc2c(c1)OCCO2)C1CC1)n1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-2-15(23-9-3-8-20-23)19-21-18(13-4-5-13)22-24(19)14-6-7-16-17(12-14)26-11-10-25-16/h3,6-9,12-13,15H,2,4-5,10-11H2,1H3
• InChIKey: XBXOYEBLSDGQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2387552
• LogD (pH = 7.4): 3.238892
• Log P: 3.2388937
• Molar Refractivity: 108.4357 cm^3
• Polarizability: 37.394325 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.1
• LOG S: -4.41
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 5