2-{3-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl}-5-(trifluoromethyl)pyridine

• ChemBase ID: 428528
• Molecular Formular: C18H17F3N6
• Molecular Mass: 374.3629896
• Monoisotopic Mass: 374.14667923
• SMILES: n1(c(nc(n1)C)C1CN(c2ncc(C(F)(F)F)cc2)CC1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)C1CCN(C1)c1ccc(cn1)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C18H17F3N6/c1-12-24-17(27(25-12)16-4-2-3-8-22-16)13-7-9-26(11-13)15-6-5-14(10-23-15)18(19,20)21/h2-6,8,10,13H,7,9,11H2,1H3
• InChIKey: IDUAQUWIMBEAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6607153
• LogD (pH = 7.4): 3.8513258
• Log P: 3.8544252
• Molar Refractivity: 96.4156 cm^3
• Polarizability: 34.225243 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -4.2
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4