1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(1-methyl-1H-indazol-5-yl)urea

• ChemBase ID: 374126
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc2c(n(nc2)C)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C15H20N4O3/c1-3-19(13-8-22-9-14(13)20)15(21)17-11-4-5-12-10(6-11)7-16-18(12)2/h4-7,13-14,20H,3,8-9H2,1-2H3,(H,17,21)/t13-,14-/m0/s1
• InChIKey: WBPSPLKJJPGABV-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(1-methyl-1H-indazol-5-yl)urea
• IUPAC Traditional name: 1-ethyl-1-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-(1-methylindazol-5-yl)urea
• Synonyms: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-(1-methyl-1H-indazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.011741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3392247
• LogD (pH = 7.4): 0.33923912
• Log P: 0.33924034
• Molar Refractivity: 94.078 cm^3
• Polarizability: 32.214115 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.32
• LOG S: -3.0
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3