3-cyclopentyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 730967
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1c(nn(c1CCc1cc(c(cc1)OC)OC)C)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OC)CCc1nc(nn1C)C1CCCC1
• InChI: InChI=1S/C18H25N3O2/c1-21-17(19-18(20-21)14-6-4-5-7-14)11-9-13-8-10-15(22-2)16(12-13)23-3/h8,10,12,14H,4-7,9,11H2,1-3H3
• InChIKey: BFIPXXQOALCVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopentyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1,2,4-triazole
• Synonyms: 3-cyclopentyl-5-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7825181
• LogD (pH = 7.4): 3.7830167
• Log P: 3.783023
• Molar Refractivity: 102.0511 cm^3
• Polarizability: 34.571247 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.07
• LOG S: -4.12
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6