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

• ChemBase ID: 333635
• Molecular Formular: C18H19N5
• Molecular Mass: 305.37696
• Monoisotopic Mass: 305.16404563
• SMILES: n1n(c(nc1C1CC1)CCc1cnccc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CCc1cccnc1)C1CC1
• InChI: InChI=1S/C18H19N5/c1-13-11-16(8-10-20-13)23-17(21-18(22-23)15-5-6-15)7-4-14-3-2-9-19-12-14/h2-3,8-12,15H,4-7H2,1H3
• InChIKey: XZICCYLNZDENMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9581237
• LogD (pH = 7.4): 1.9714351
• Log P: 2.7194827
• Molar Refractivity: 89.6587 cm^3
• Polarizability: 34.328613 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -2.04
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5