4-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

• ChemBase ID: 339514
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: c1(n(c(nn1)C1CN(c2ccncc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccncc1)Cn1cccn1
• InChI: InChI=1S/C17H21N7/c1-22-16(13-24-11-3-7-19-24)20-21-17(22)14-4-2-10-23(12-14)15-5-8-18-9-6-15/h3,5-9,11,14H,2,4,10,12-13H2,1H3
• InChIKey: SFZZDADKQKAPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.20123687
• LogD (pH = 7.4): -0.05666951
• Log P: 0.7825456
• Molar Refractivity: 105.3233 cm^3
• Polarizability: 34.426483 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.81
• LOG S: -2.25
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4