4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-1-phenyl-1H-1,2,3-triazole

• ChemBase ID: 526736
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: n1n(cc(n1)CN1C(C=CC1)CCCC)c1ccccc1
• Canonical SMILES: CCCCC1C=CCN1Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H22N4/c1-2-3-8-16-11-7-12-20(16)13-15-14-21(19-18-15)17-9-5-4-6-10-17/h4-7,9-11,14,16H,2-3,8,12-13H2,1H3
• InChIKey: XORXXWKRQJGWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-1-phenyl-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[(2-butyl-2,5-dihydropyrrol-1-yl)methyl]-1-phenyl-1,2,3-triazole
• Synonyms: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-1-phenyl-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0468519
• LogD (pH = 7.4): 3.6124246
• Log P: 3.8849826
• Molar Refractivity: 87.2916 cm^3
• Polarizability: 33.6921 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.72
• LOG S: -3.43
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6