3-cyclopentyl-5-(1H-imidazol-1-ylmethyl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 720782
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: n1c(n(nc1C1CCCC1)CCc1ccccc1)Cn1cncc1
• Canonical SMILES: C1CCC(C1)c1nn(c(n1)Cn1cncc1)CCc1ccccc1
• InChI: InChI=1S/C19H23N5/c1-2-6-16(7-3-1)10-12-24-18(14-23-13-11-20-15-23)21-19(22-24)17-8-4-5-9-17/h1-3,6-7,11,13,15,17H,4-5,8-10,12,14H2
• InChIKey: QWIJLWCENPFOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -4.14

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0431466
• LogD (pH = 7.4): 3.615804
• Log P: 3.6829965
• Molar Refractivity: 106.5198 cm^3
• Polarizability: 35.940357 Å^3
• Polar Surface Area: 48.53 Å^2