3-[(2S)-2,3-dihydroxypropyl]-1-(1-methyl-1H-indazol-5-yl)urea

• ChemBase ID: 348196
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: n1n(c2c(c1)cc(NC(=O)NC[C@H](O)CO)cc2)C
• Canonical SMILES: OC[C@H](CNC(=O)Nc1ccc2c(c1)cnn2C)O
• InChI: InChI=1S/C12H16N4O3/c1-16-11-3-2-9(4-8(11)5-14-16)15-12(19)13-6-10(18)7-17/h2-5,10,17-18H,6-7H2,1H3,(H2,13,15,19)/t10-/m0/s1
• InChIKey: GBTRYHOVHKIEBW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2,3-dihydroxypropyl]-1-(1-methyl-1H-indazol-5-yl)urea
• IUPAC Traditional name: 3-[(2S)-2,3-dihydroxypropyl]-1-(1-methylindazol-5-yl)urea
• Synonyms: N-[(2S)-2,3-dihydroxypropyl]-N'-(1-methyl-1H-indazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214198
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.77262795
• LogD (pH = 7.4): -0.7726131
• Log P: -0.7726123
• Molar Refractivity: 81.9803 cm^3
• Polarizability: 27.354944 Å^3
• Polar Surface Area: 99.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.02
• LOG S: -2.46
• Polar Surface Area: 99.41 Å^2
• Rotatable Bonds: 4