1-methyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrazole

• ChemBase ID: 513494
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: c1(cn(nc1)C)c1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C15H17N3O/c1-17-11-14(10-16-17)12-4-6-13(7-5-12)15(19)18-8-2-3-9-18/h4-7,10-11H,2-3,8-9H2,1H3
• InChIKey: YAANFXADJCYTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 1-methyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole
• Synonyms: 1-methyl-4-[4-(pyrrolidin-1-ylcarbonyl)phenyl]-1H-pyrazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 1.35
• LOG S: -2.21
• Polar Surface Area: 38.13 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7520614
• LogD (pH = 7.4): 1.7521204
• Log P: 1.7521211
• Molar Refractivity: 86.5104 cm^3
• Polarizability: 29.324127 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2