N-[2-(N-methylmethanesulfonamido)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 824359
• Molecular Formular: C11H20N4O3S
• Molecular Mass: 288.3665
• Monoisotopic Mass: 288.12561152
• SMILES: S(=O)(=O)(N(CCNC(=O)C(n1nccc1)CC)C)C
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H20N4O3S/c1-4-10(15-8-5-6-13-15)11(16)12-7-9-14(2)19(3,17)18/h5-6,8,10H,4,7,9H2,1-3H3,(H,12,16)
• InChIKey: JOJCVYVZKGPFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(N-methylmethanesulfonamido)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[2-(N-methylmethanesulfonamido)ethyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.780093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8724175
• LogD (pH = 7.4): -0.8723144
• Log P: -0.8723131
• Molar Refractivity: 82.6741 cm^3
• Polarizability: 28.476557 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.16
• LOG S: -2.48
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6