5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 483152
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: C1(c2nc(n[nH]2)CCc2ccccc2)(CC1)Cn1cncc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C17H19N5/c1-2-4-14(5-3-1)6-7-15-19-16(21-20-15)17(8-9-17)12-22-11-10-18-13-22/h1-5,10-11,13H,6-9,12H2,(H,19,20,21)
• InChIKey: VZCAPIUKZOOHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.013878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5151658
• LogD (pH = 7.4): 3.0888736
• Log P: 3.164872
• Molar Refractivity: 86.6306 cm^3
• Polarizability: 32.258766 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -2.71
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6