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

• ChemBase ID: 335503
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCCn1nccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C17H20N6O/c24-17(18-9-4-11-22-12-5-10-19-22)16-14-23(21-20-16)13-8-15-6-2-1-3-7-15/h1-3,5-7,10,12,14H,4,8-9,11,13H2,(H,18,24)
• InChIKey: NNVLGTNQEZQPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.731217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7829353
• LogD (pH = 7.4): 1.7830521
• Log P: 1.7830718
• Molar Refractivity: 114.1469 cm^3
• Polarizability: 34.16168 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.43
• LOG S: -5.0
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8