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

• ChemBase ID: 747089
• Molecular Formular: C22H23ClN4O
• Molecular Mass: 394.89722
• Monoisotopic Mass: 394.15603906
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CC(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C1CCN(C1)C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C22H23ClN4O/c23-20-10-4-9-18(14-20)19-11-13-26(15-19)22(28)21-16-27(25-24-21)12-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,14,16,19H,5,8,11-13,15H2
• InChIKey: CUNLMZIUVBIUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6703944
• LogD (pH = 7.4): 4.670395
• Log P: 4.670395
• Molar Refractivity: 122.6992 cm^3
• Polarizability: 42.15963 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.77
• LOG S: -6.83
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6