4-{3-cyclopropyl-5-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

• ChemBase ID: 329848
• Molecular Formular: C20H20N8
• Molecular Mass: 372.4264
• Monoisotopic Mass: 372.18109268
• SMILES: n1(nc(nc1CCn1nc(nn1)c1ccccc1)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CCn1nnc(n1)c1ccccc1)C1CC1
• InChI: InChI=1S/C20H20N8/c1-14-13-21-11-9-17(14)28-18(22-19(25-28)16-7-8-16)10-12-27-24-20(23-26-27)15-5-3-2-4-6-15/h2-6,9,11,13,16H,7-8,10,12H2,1H3
• InChIKey: VIDHEPZIMHKYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-cyclopropyl-5-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC Traditional name: 4-{3-cyclopropyl-5-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethyl]-1,2,4-triazol-1-yl}-3-methylpyridine
• Synonyms: 4-{3-cyclopropyl-5-[2-(5-phenyl-2H-tetrazol-2-yl)ethyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1254766
• LogD (pH = 7.4): 3.6459858
• Log P: 4.120926
• Molar Refractivity: 129.7189 cm^3
• Polarizability: 40.550186 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.92
• LOG S: -4.41
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6