3-(azetidine-1-sulfonyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 484169
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1CCC1)c1cc(C(=O)NCc2c(nn(c2)CC)C)ccc1
• Canonical SMILES: CCn1nc(c(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCC1)C
• InChI: InChI=1S/C17H22N4O3S/c1-3-20-12-15(13(2)19-20)11-18-17(22)14-6-4-7-16(10-14)25(23,24)21-8-5-9-21/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3,(H,18,22)
• InChIKey: XPMYGWLTIMHPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-sulfonyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-(azetidine-1-sulfonyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide
• Synonyms: 3-(azetidin-1-ylsulfonyl)-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6292308
• LogD (pH = 7.4): 0.6298827
• Log P: 0.62989116
• Molar Refractivity: 107.7369 cm^3
• Polarizability: 36.879097 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.94
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5