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

• ChemBase ID: 509726
• Molecular Formular: C21H21ClN4O
• Molecular Mass: 380.87064
• Monoisotopic Mass: 380.14038899
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C21H21ClN4O/c22-19-9-5-4-8-18(19)17-11-12-25(14-17)21(27)20-15-26(24-23-20)13-10-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2
• InChIKey: DSQFPARSLHRPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.225826
• LogD (pH = 7.4): 4.2258263
• Log P: 4.2258263
• Molar Refractivity: 118.0982 cm^3
• Polarizability: 40.321716 Å^3
• Polar Surface Area: 51.02 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: 3.39
• LOG S: -6.18
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5