4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-phenyl-1H-1,2,3-triazole

• ChemBase ID: 574630
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1n(cc(n1)CN1CC(c2c(c(OC)ccc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-26-20-10-6-9-19(21(20)27-2)16-11-12-24(13-16)14-17-15-25(23-22-17)18-7-4-3-5-8-18/h3-10,15-16H,11-14H2,1-2H3
• InChIKey: KMOPQRLJPMSALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-phenyl-1H-1,2,3-triazole
• IUPAC Traditional name: 4-{[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1-phenyl-1,2,3-triazole
• Synonyms: 4-{[3-(2,3-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-1-phenyl-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.384965
• LogD (pH = 7.4): 2.9838445
• Log P: 3.290289
• Molar Refractivity: 105.8312 cm^3
• Polarizability: 41.087517 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.87
• LOG S: -3.3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6