4-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)-1H-1,2,3-triazole

• ChemBase ID: 344461
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-29-21-10-6-9-19(22(21)30-2)18-12-13-26(15-18)23(28)20-16-27(25-24-20)14-11-17-7-4-3-5-8-17/h3-10,16,18H,11-15H2,1-2H3
• InChIKey: BITCXPQOSITZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(2-phenylethyl)-1,2,3-triazole
• Synonyms: 4-{[3-(2,3-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1-(2-phenylethyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3064387
• LogD (pH = 7.4): 3.306439
• Log P: 3.306439
• Molar Refractivity: 126.2198 cm^3
• Polarizability: 43.495407 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.94
• LOG S: -5.2
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5