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

• ChemBase ID: 593880
• Molecular Formular: C21H21ClN4O2
• Molecular Mass: 396.87004
• Monoisotopic Mass: 396.13530361
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H21ClN4O2/c1-28-17-8-4-7-15(12-17)20-10-5-11-26(20)21(27)19-14-25(24-23-19)13-16-6-2-3-9-18(16)22/h2-4,6-9,12,14,20H,5,10-11,13H2,1H3
• InChIKey: BBOWKPKPXSYTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• Synonyms: 1-(2-chlorobenzyl)-4-{[2-(3-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: 41.087723 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: -4.83
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4