3-cyclohexyl-4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole

• ChemBase ID: 528159
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: c1(C(=O)N2C(C=CC2)CC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCC1C=CCN1C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H23N3O/c1-2-13-9-6-10-19(13)16(20)14-11-17-18-15(14)12-7-4-3-5-8-12/h6,9,11-13H,2-5,7-8,10H2,1H3,(H,17,18)
• InChIKey: HKTLGRGQSVAKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-4-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole
• IUPAC Traditional name: 3-cyclohexyl-4-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-1H-pyrazole
• Synonyms: 3-cyclohexyl-4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.130648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1149724
• LogD (pH = 7.4): 3.1150012
• Log P: 3.1150827
• Molar Refractivity: 81.7033 cm^3
• Polarizability: 30.292725 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.75
• LOG S: -3.54
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3