1-{2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-2,3-dihydro-1H-indole

• ChemBase ID: 432789
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n1nn(cc1c1cnc(cc1)OC)CCN1c2c(CC1)cccc2
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)CCN1CCc2c1cccc2
• InChI: InChI=1S/C18H19N5O/c1-24-18-7-6-15(12-19-18)16-13-23(21-20-16)11-10-22-9-8-14-4-2-3-5-17(14)22/h2-7,12-13H,8-11H2,1H3
• InChIKey: SCMYSAVRUXKKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-{2-[4-(6-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]ethyl}-2,3-dihydroindole
• Synonyms: 1-{2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}indoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2204728
• LogD (pH = 7.4): 3.2220526
• Log P: 3.2220728
• Molar Refractivity: 104.5296 cm^3
• Polarizability: 36.055706 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -3.7
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5