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

• ChemBase ID: 512939
• Molecular Formular: C21H21ClN4O2
• Molecular Mass: 396.87004
• Monoisotopic Mass: 396.13530361
• SMILES: c1(C(=O)N2C(c3c(OC)cccc3)CCC2)nnn(c1)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1nnn(c1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN4O2/c1-28-20-10-3-2-8-17(20)19-9-5-11-26(19)21(27)18-14-25(24-23-18)13-15-6-4-7-16(22)12-15/h2-4,6-8,10,12,14,19H,5,9,11,13H2,1H3
• InChIKey: PBDNUHCMJRSJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0649567
• LogD (pH = 7.4): 4.064957
• Log P: 4.064957
• Molar Refractivity: 119.5226 cm^3
• Polarizability: 41.08384 Å^3
• Polar Surface Area: 60.25 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: 3.6
• LOG S: -5.52
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4