4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-1-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 394435
• Molecular Formular: C15H25N3
• Molecular Mass: 247.3791
• Monoisotopic Mass: 247.20484782
• SMILES: n1(ncc(c1)CN1C(C=CC1)CCCC)C(C)C
• Canonical SMILES: CCCCC1C=CCN1Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C15H25N3/c1-4-5-7-15-8-6-9-17(15)11-14-10-16-18(12-14)13(2)3/h6,8,10,12-13,15H,4-5,7,9,11H2,1-3H3
• InChIKey: GZCIQTGDYDJSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-[(2-butyl-2,5-dihydropyrrol-1-yl)methyl]-1-isopropylpyrazole
• Synonyms: 4-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-1-isopropyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5548647
• LogD (pH = 7.4): 2.3246875
• Log P: 3.2998111
• Molar Refractivity: 89.1659 cm^3
• Polarizability: 29.72756 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.96
• LOG S: -2.52
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6