1-(1H-indazol-7-yl)-3-methyl-3-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase ID: 368636
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: C(=O)(Nc1c2[nH]ncc2ccc1)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C(C)C)C)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C16H19N5O2/c1-10(2)14-7-12(23-20-14)9-21(3)16(22)18-13-6-4-5-11-8-17-19-15(11)13/h4-8,10H,9H2,1-3H3,(H,17,19)(H,18,22)
• InChIKey: YPSHNFXJOUEBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-7-yl)-3-methyl-3-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-(1H-indazol-7-yl)-3-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-methylurea
• Synonyms: N'-1H-indazol-7-yl-N-[(3-isopropylisoxazol-5-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.484983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.031704
• LogD (pH = 7.4): 2.0313883
• Log P: 2.0317366
• Molar Refractivity: 89.1312 cm^3
• Polarizability: 33.517506 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -2.79
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 4