1-(2-phenylethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 436369
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C16H18N6O/c23-16(17-9-12-21-10-4-8-18-21)15-13-22(20-19-15)11-7-14-5-2-1-3-6-14/h1-6,8,10,13H,7,9,11-12H2,(H,17,23)
• InChIKey: CREJSVZZLQDCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-phenylethyl)-N-[2-(pyrazol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-phenylethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.710528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.722979
• LogD (pH = 7.4): 1.7230915
• Log P: 1.723112
• Molar Refractivity: 109.2815 cm^3
• Polarizability: 32.324757 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -4.59
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7