1-(1H-indazol-7-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase ID: 508141
• Molecular Formular: C12H17N5O3S
• Molecular Mass: 311.36008
• Monoisotopic Mass: 311.10521043
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1c2[nH]ncc2ccc1)C)C
• Canonical SMILES: O=C(Nc1cccc2c1[nH]nc2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H17N5O3S/c1-17(21(2,19)20)7-6-13-12(18)15-10-5-3-4-9-8-14-16-11(9)10/h3-5,8H,6-7H2,1-2H3,(H,14,16)(H2,13,15,18)
• InChIKey: CGTHGFPHHOAQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-7-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC Traditional name: 1-(1H-indazol-7-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• Synonyms: N-(2-{[(1H-indazol-7-ylamino)carbonyl]amino}ethyl)-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.491062
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8353039
• LogD (pH = 7.4): -0.8356172
• Log P: -0.83527374
• Molar Refractivity: 80.4008 cm^3
• Polarizability: 31.53004 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.63
• LOG S: -2.01
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4