4-methyl-N-[3-methyl-2-(pyrrolidin-1-yl)butyl]-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 459832
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)NCC(N1CCCC1)C(C)C
• Canonical SMILES: CC(C(N1CCCC1)CNC(=O)c1[nH]nc(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)17(24-11-7-8-12-24)13-21-20(25)19-15(3)18(22-23-19)16-9-5-4-6-10-16/h4-6,9-10,14,17H,7-8,11-13H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: JQUMJYNGTWLGRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[3-methyl-2-(pyrrolidin-1-yl)butyl]-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-[3-methyl-2-(pyrrolidin-1-yl)butyl]-5-phenyl-2H-pyrazole-3-carboxamide
• Synonyms: 4-methyl-N-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-phenyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.829854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27281907
• LogD (pH = 7.4): 1.783707
• Log P: 3.4282455
• Molar Refractivity: 102.3779 cm^3
• Polarizability: 40.086243 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.67
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6