N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 721867
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C21H24N4O2/c1-21(2,3)12-18(14-7-6-10-22-13-14)23-20(27)17-11-16(24-25-17)15-8-4-5-9-19(15)26/h4-11,13,18,26H,12H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: LZTRVQOHZDEDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3,3-dimethyl-1-(3-pyridinyl)butyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813008
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.4097867
• LogD (pH = 7.4): 3.4615312
• Log P: 3.4787908
• Molar Refractivity: 105.3663 cm^3
• Polarizability: 41.280903 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.0
• LOG S: -1.69
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6