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

• ChemBase ID: 351174
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)nnn(c1)Cc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O2/c1-28-18-5-2-4-16(12-18)20-6-3-11-26(20)21(27)19-14-25(24-23-19)13-15-7-9-17(22)10-8-15/h2,4-5,7-10,12,14,20H,3,6,11,13H2,1H3
• InChIKey: HNAUXEWAHXUELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• Synonyms: 1-(4-fluorobenzyl)-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): 3.603614
• LogD (pH = 7.4): 3.6036143
• Log P: 3.6036143
• Molar Refractivity: 114.9342 cm^3
• Polarizability: 38.886982 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: -4.93
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4