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

• ChemBase ID: 589545
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: c1(n(c(nn1)C1CCN(c2cc(ncc2)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C19H24N8/c1-14-10-17(4-7-21-14)25-8-5-15(6-9-25)19-24-23-18(27(19)16-2-3-16)11-26-13-20-12-22-26/h4,7,10,12-13,15-16H,2-3,5-6,8-9,11H2,1H3
• InChIKey: ZLVJRXWNMGUQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9117995
• LogD (pH = 7.4): -0.7181381
• Log P: 0.5370532
• Molar Refractivity: 116.4541 cm^3
• Polarizability: 38.276096 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.19
• LOG S: -3.33
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5