3-(1H-indazol-5-yl)-1-[(4-methanesulfonylmorpholin-2-yl)methyl]urea

• ChemBase ID: 676947
• Molecular Formular: C14H19N5O4S
• Molecular Mass: 353.39676
• Monoisotopic Mass: 353.11577511
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Nc1cc2c([nH]nc2)cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cn[nH]2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H19N5O4S/c1-24(21,22)19-4-5-23-12(9-19)8-15-14(20)17-11-2-3-13-10(6-11)7-16-18-13/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,16,18)(H2,15,17,20)
• InChIKey: ZLVDDPFILOEXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-5-yl)-1-[(4-methanesulfonylmorpholin-2-yl)methyl]urea
• IUPAC Traditional name: 3-(1H-indazol-5-yl)-1-[(4-methanesulfonylmorpholin-2-yl)methyl]urea
• Synonyms: N-1H-indazol-5-yl-N'-{[4-(methylsulfonyl)morpholin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.127138
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.99402887
• LogD (pH = 7.4): -0.99401534
• Log P: -0.9940071
• Molar Refractivity: 89.1455 cm^3
• Polarizability: 35.20188 Å^3
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.03
• LOG S: -3.06
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 3