1-butyl-3-cyclopentyl-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 651403
• Molecular Formular: C16H27N3O
• Molecular Mass: 277.40508
• Monoisotopic Mass: 277.2154125
• SMILES: n1c(n(nc1C1CCCC1)CCCC)C1(OCCC1)C
• Canonical SMILES: CCCCn1nc(nc1C1(C)CCCO1)C1CCCC1
• InChI: InChI=1S/C16H27N3O/c1-3-4-11-19-15(16(2)10-7-12-20-16)17-14(18-19)13-8-5-6-9-13/h13H,3-12H2,1-2H3
• InChIKey: WAROBRPOHOOVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-cyclopentyl-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-butyl-3-cyclopentyl-5-(2-methyloxolan-2-yl)-1,2,4-triazole
• Synonyms: 1-butyl-3-cyclopentyl-5-(2-methyltetrahydrofuran-2-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8012142
• LogD (pH = 7.4): 3.8012245
• Log P: 3.8012245
• Molar Refractivity: 92.1284 cm^3
• Polarizability: 31.105457 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -3.74
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5