N-cyclopentyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 564006
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C16H20N4O/c21-16(17-14-8-4-5-9-14)15-12-20(19-18-15)11-10-13-6-2-1-3-7-13/h1-3,6-7,12,14H,4-5,8-11H2,(H,17,21)
• InChIKey: GWHODDLKZAZPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopentyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 30.703419 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.842662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8482325
• LogD (pH = 7.4): 2.848219
• Log P: 2.848233
• Molar Refractivity: 92.7023 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -4.76