1-(1H-indazol-6-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea

• ChemBase ID: 632641
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cc2[nH]ncc2cc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1ccc2c(c1)[nH]nc2)C
• InChI: InChI=1S/C14H20N4O3S/c1-10(2)9-22(20,21)6-5-15-14(19)17-12-4-3-11-8-16-18-13(11)7-12/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,16,18)(H2,15,17,19)
• InChIKey: AYSICDZFFJOGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-6-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• IUPAC Traditional name: 1-(1H-indazol-6-yl)-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• Synonyms: N-1H-indazol-6-yl-N'-[2-(isobutylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.84444
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5003124
• LogD (pH = 7.4): 0.50031805
• Log P: 0.5003335
• Molar Refractivity: 86.2381 cm^3
• Polarizability: 34.047153 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -2.63
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6