N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide

• ChemBase ID: 343895
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)NC(C(O)(CC=C)CC=C)C)ccc1
• Canonical SMILES: C=CCC(C(NC(=O)c1cccc(c1)n1ncc(c1)NC(=O)Cc1cccc(c1)C)C)(CC=C)O
• InChI: InChI=1S/C28H32N4O3/c1-5-13-28(35,14-6-2)21(4)30-27(34)23-11-8-12-25(17-23)32-19-24(18-29-32)31-26(33)16-22-10-7-9-20(3)15-22/h5-12,15,17-19,21,35H,1-2,13-14,16H2,3-4H3,(H,30,34)(H,31,33)
• InChIKey: UOASGGMVNKZFIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}benzamide
• IUPAC Traditional name: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}benzamide
• Synonyms: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.663225
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.4686737
• LogD (pH = 7.4): 4.4686604
• Log P: 4.4686832
• Molar Refractivity: 141.1272 cm^3
• Polarizability: 53.191658 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.23
• LOG S: -7.49
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 11