1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 548129
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)nnn(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c26-19(18-15-25(22-21-18)17-8-2-1-3-9-17)24-13-5-4-7-16(24)10-14-23-12-6-11-20-23/h1-3,6,8-9,11-12,15-16H,4-5,7,10,13-14H2
• InChIKey: OHHWTFVFALTFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(1-phenyl-1,2,3-triazole-4-carbonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.561569
• LogD (pH = 7.4): 2.5617034
• Log P: 2.561705
• Molar Refractivity: 110.9465 cm^3
• Polarizability: 37.93439 Å^3
• Polar Surface Area: 68.84 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: 1.22
• LOG S: -2.8
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5