N,1-dimethyl-N-{2-[3-phenyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-3-amine

• ChemBase ID: 523757
• Molecular Formular: C18H24F3N5
• Molecular Mass: 367.4118696
• Monoisotopic Mass: 367.19838045
• SMILES: n1c(nn(c1CCN(C1CN(CC1)C)C)CC(F)(F)F)c1ccccc1
• Canonical SMILES: CN1CCC(C1)N(CCc1nc(nn1CC(F)(F)F)c1ccccc1)C
• InChI: InChI=1S/C18H24F3N5/c1-24-10-8-15(12-24)25(2)11-9-16-22-17(14-6-4-3-5-7-14)23-26(16)13-18(19,20)21/h3-7,15H,8-13H2,1-2H3
• InChIKey: XXNDWTHGJBGTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-{2-[3-phenyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-3-amine
• IUPAC Traditional name: N,1-dimethyl-N-{2-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-3-amine
• Synonyms: N,1-dimethyl-N-{2-[3-phenyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.37536678
• LogD (pH = 7.4): 1.2319534
• Log P: 3.225961
• Molar Refractivity: 118.1515 cm^3
• Polarizability: 36.258896 Å^3
• Polar Surface Area: 37.19 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: 3.2
• LOG S: -3.6
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 7