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

• ChemBase ID: 645836
• Molecular Formular: C16H21F3N6
• Molecular Mass: 354.3733496
• Monoisotopic Mass: 354.17797936
• SMILES: n1c(n(nc1c1ccncc1)CC(F)(F)F)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1nc(nn1CC(F)(F)F)c1ccncc1)C
• InChI: InChI=1S/C16H21F3N6/c1-23(2)13-5-8-24(9-13)10-14-21-15(12-3-6-20-7-4-12)22-25(14)11-16(17,18)19/h3-4,6-7,13H,5,8-11H2,1-2H3
• InChIKey: PARKJUMJKDHFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6720058
• LogD (pH = 7.4): -0.2516323
• Log P: 1.8014134
• Molar Refractivity: 111.2952 cm^3
• Polarizability: 33.663654 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -2.43
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6