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

• ChemBase ID: 500373
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c1(n(c(nn1)C1CCN(Cc2cnccc2)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccnc1)Cn1cccn1
• InChI: InChI=1S/C18H23N7/c1-23-17(14-25-9-3-8-20-25)21-22-18(23)16-5-10-24(11-6-16)13-15-4-2-7-19-12-15/h2-4,7-9,12,16H,5-6,10-11,13-14H2,1H3
• InChIKey: KURWUZYCFNNIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.161975
• LogD (pH = 7.4): -0.38712716
• Log P: 0.45999107
• Molar Refractivity: 109.5914 cm^3
• Polarizability: 36.649345 Å^3
• Polar Surface Area: 64.66 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: 0.27
• LOG S: -0.89
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5