N-(6-hydroxy-6-methylheptan-2-yl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 713049
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(CCCC(O)(C)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-13(6-5-11-19(2,3)24)20-18(23)17-12-16(21-22-17)14-7-9-15(25-4)10-8-14/h7-10,12-13,24H,5-6,11H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: HWMYXKQFCDUIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-hydroxy-6-methylheptan-2-yl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(6-hydroxy-6-methylheptan-2-yl)-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(5-hydroxy-1,5-dimethylhexyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.45685
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5925984
• LogD (pH = 7.4): 2.5889668
• Log P: 2.5926676
• Molar Refractivity: 98.7045 cm^3
• Polarizability: 38.789707 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.32
• LOG S: -2.85
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 8