N-[2-(2-methylpropanesulfonyl)ethyl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 643608
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S(=O)(=O)(CCNC(=O)c1cc(c2c[nH]nc2)ccc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1cccc(c1)c1c[nH]nc1)C
• InChI: InChI=1S/C16H21N3O3S/c1-12(2)11-23(21,22)7-6-17-16(20)14-5-3-4-13(8-14)15-9-18-19-10-15/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: KZTGTTGYLSTFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylpropanesulfonyl)ethyl]-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-[2-(2-methylpropanesulfonyl)ethyl]-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-[2-(isobutylsulfonyl)ethyl]-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0750735
• LogD (pH = 7.4): 1.0751554
• Log P: 1.0751565
• Molar Refractivity: 90.5853 cm^3
• Polarizability: 36.138634 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -2.89
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 7