1-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase ID: 341420
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: C1(c2nc(n[nH]2)CCc2ccccc2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C14H16N4O/c15-12(19)14(8-9-14)13-16-11(17-18-13)7-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,15,19)(H,16,17,18)
• InChIKey: PBAHDXHWRYRAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• Synonyms: 1-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.333313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2744193
• LogD (pH = 7.4): 1.9589744
• Log P: 2.280616
• Molar Refractivity: 72.7471 cm^3
• Polarizability: 27.224106 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.59
• LOG S: -1.57
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5