3-(1H-indazol-4-yl)-1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea

• ChemBase ID: 626945
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c12c(NC(=O)N[C@@H]3[C@H](Cc4onc(c4)C)COC3)cccc1[nH]nc2
• Canonical SMILES: O=C(Nc1cccc2c1cn[nH]2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H19N5O3/c1-10-5-12(25-22-10)6-11-8-24-9-16(11)20-17(23)19-14-3-2-4-15-13(14)7-18-21-15/h2-5,7,11,16H,6,8-9H2,1H3,(H,18,21)(H2,19,20,23)/t11-,16+/m1/s1
• InChIKey: WYLLRSFZHRBHAT-BZNIZROVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-4-yl)-1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea
• IUPAC Traditional name: 3-(1H-indazol-4-yl)-1-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]urea
• Synonyms: N-1H-indazol-4-yl-N'-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}urea

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.879349
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6430577
• LogD (pH = 7.4): 0.64306617
• Log P: 0.64308035
• Molar Refractivity: 93.297 cm^3
• Polarizability: 35.34322 Å^3
• Polar Surface Area: 105.07 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3
• Log P: 0.92
• LOG S: -2.47
• Polar Surface Area: 105.07 Å^2