4-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,5-dimethyl-1H-pyrazole

• ChemBase ID: 526728
• Molecular Formular: C16H27N3
• Molecular Mass: 261.40568
• Monoisotopic Mass: 261.22049788
• SMILES: c1(c(n(nc1)C)C)CN1CC(CC1)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C16H27N3/c1-13-16(10-17-18(13)2)12-19-9-8-15(11-19)14-6-4-3-5-7-14/h10,14-15H,3-9,11-12H2,1-2H3
• InChIKey: KYHJJVQQSGHLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,5-dimethylpyrazole
• Synonyms: 4-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.445797
• LogD (pH = 7.4): 0.90771675
• Log P: 2.914402
• Molar Refractivity: 91.8168 cm^3
• Polarizability: 30.99315 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.15
• LOG S: -2.79
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3