2-[3-(propan-2-yl)-5-[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 530624
• Molecular Formular: C15H18N6S
• Molecular Mass: 314.40862
• Monoisotopic Mass: 314.13136561
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)c1c(nns1)C(C)C
• Canonical SMILES: CC(c1nn(c(n1)c1snnc1C(C)C)c1ccccn1)C
• InChI: InChI=1S/C15H18N6S/c1-9(2)12-13(22-20-18-12)15-17-14(10(3)4)19-21(15)11-7-5-6-8-16-11/h5-10H,1-4H3
• InChIKey: ALRHHLVHOYHPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yl)-5-[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 2-[3-isopropyl-5-(4-isopropyl-1,2,3-thiadiazol-5-yl)-1,2,4-triazol-1-yl]pyridine
• Synonyms: 2-[3-isopropyl-5-(4-isopropyl-1,2,3-thiadiazol-5-yl)-1H-1,2,4-triazol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0749784
• LogD (pH = 7.4): 4.0750194
• Log P: 4.07502
• Molar Refractivity: 98.5528 cm^3
• Polarizability: 33.077587 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.85
• LOG S: -3.93
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 4