1-(2-{4-[2-(furan-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)-2,3-dihydro-1H-indole

• ChemBase ID: 661657
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(nnn(c1)CCN1c2c(CC1)cccc2)c1cnc(nc1)c1occc1
• Canonical SMILES: c1ccc2c(c1)CCN2CCn1nnc(c1)c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H18N6O/c1-2-5-18-15(4-1)7-8-25(18)9-10-26-14-17(23-24-26)16-12-21-20(22-13-16)19-6-3-11-27-19/h1-6,11-14H,7-10H2
• InChIKey: OQZMSAVHKXYJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[2-(furan-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(2-{4-[2-(furan-2-yl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}ethyl)-2,3-dihydroindole
• Synonyms: 1-(2-{4-[2-(2-furyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)indoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.364667
• LogD (pH = 7.4): 3.3660946
• Log P: 3.3661127
• Molar Refractivity: 124.3761 cm^3
• Polarizability: 39.807907 Å^3
• Polar Surface Area: 72.87 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: 2.21
• LOG S: -3.7
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5