{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 689967
• Molecular Formular: C22H23FN6
• Molecular Mass: 390.4566232
• Monoisotopic Mass: 390.19682299
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1ccc(F)cc1)Cc1ccncc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cc(n(c1C)n1cnnc1)C)Cc1ccncc1
• InChI: InChI=1S/C22H23FN6/c1-17-11-21(18(2)29(17)28-15-25-26-16-28)14-27(13-20-7-9-24-10-8-20)12-19-3-5-22(23)6-4-19/h3-11,15-16H,12-14H2,1-2H3
• InChIKey: JEJFIHJOQIFYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}[(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: 1-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.50734794
• LogD (pH = 7.4): 1.2229569
• Log P: 1.7645415
• Molar Refractivity: 117.394 cm^3
• Polarizability: 42.054504 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -2.24
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7