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

• ChemBase ID: 438323
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(C(=O)N2C(c3c(OC)cccc3)CCC2)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN4O2/c1-28-20-11-5-3-8-16(20)19-10-6-12-26(19)21(27)18-14-25(24-23-18)13-15-7-2-4-9-17(15)22/h2-5,7-9,11,14,19H,6,10,12-13H2,1H3
• InChIKey: RNSLHNYFPYDOJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• Synonyms: 1-(2-fluorobenzyl)-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): 3.603614
• LogD (pH = 7.4): 3.6036143
• Log P: 3.6036143
• Molar Refractivity: 114.9342 cm^3
• Polarizability: 38.888893 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: 3.03
• LOG S: -4.87
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4