3-(3-hydroxy-3-methylbutyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}benzamide

• ChemBase ID: 406311
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(c(c[nH]n1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)c1sccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C20H23N3O2S/c1-20(2,25)9-8-14-5-3-6-15(11-14)19(24)21-12-16-13-22-23-18(16)17-7-4-10-26-17/h3-7,10-11,13,25H,8-9,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: KQTVUMUPQAHEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84033
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.5494506
• LogD (pH = 7.4): 3.5494742
• Log P: 3.5494747
• Molar Refractivity: 105.2161 cm^3
• Polarizability: 40.7642 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.14
• LOG S: -4.58
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7