N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide

• ChemBase ID: 695941
• Molecular Formular: C19H18F3N5OS
• Molecular Mass: 421.4393296
• Monoisotopic Mass: 421.11841588
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCc1ncccc1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccccc2C(F)(F)F)nnc1SCc1ccccn1
• InChI: InChI=1S/C19H18F3N5OS/c1-27-16(25-26-18(27)29-12-13-6-4-5-10-23-13)9-11-24-17(28)14-7-2-3-8-15(14)19(20,21)22/h2-8,10H,9,11-12H2,1H3,(H,24,28)
• InChIKey: WAVXUBYDYREREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide
• Synonyms: N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6703832
• LogD (pH = 7.4): 2.6939142
• Log P: 2.6942232
• Molar Refractivity: 107.0268 cm^3
• Polarizability: 38.851673 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.0
• LOG S: -7.01
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7