1-benzyl-4-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1H-pyrazole

• ChemBase ID: 400032
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)cn(nc1)Cc1ccccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-2-3-10-18-11-7-12-22(18)19(23)17-13-20-21(15-17)14-16-8-5-4-6-9-16/h4-9,11,13,15,18H,2-3,10,12,14H2,1H3
• InChIKey: PQCNOOYEETWKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6074853
• LogD (pH = 7.4): 3.6074967
• Log P: 3.607497
• Molar Refractivity: 104.9402 cm^3
• Polarizability: 35.093597 Å^3
• Polar Surface Area: 38.13 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: 2.76
• LOG S: -3.81
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6