3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 322440
• Molecular Formular: C23H28N4O4S2
• Molecular Mass: 488.62282
• Monoisotopic Mass: 488.1551974
• SMILES: S(=O)(=O)(c1cc(c2sc(cc2)C)cc(C(=O)NCc2c(n(nc2C)C)C)c1)N1CCOCC1
• Canonical SMILES: Cc1ccc(s1)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)C(=O)NCc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H28N4O4S2/c1-15-5-6-22(32-15)18-11-19(23(28)24-14-21-16(2)25-26(4)17(21)3)13-20(12-18)33(29,30)27-7-9-31-10-8-27/h5-6,11-13H,7-10,14H2,1-4H3,(H,24,28)
• InChIKey: TYKIKXIZFNZJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-(5-methylthiophen-2-yl)-5-(morpholine-4-sulfonyl)-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• Synonyms: 3-(5-methyl-2-thienyl)-5-(4-morpholinylsulfonyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.836778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.433865
• LogD (pH = 7.4): 2.4359174
• Log P: 2.4359436
• Molar Refractivity: 141.3985 cm^3
• Polarizability: 50.681213 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.6
• LOG S: -6.74
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5