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

• ChemBase ID: 548375
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(CN(C(=O)Nc2cc3c(n(nc3)C)cc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)cnn2C)Cc1c(C)noc1C
• InChI: InChI=1S/C16H19N5O2/c1-10-14(11(2)23-19-10)9-20(3)16(22)18-13-5-6-15-12(7-13)8-17-21(15)4/h5-8H,9H2,1-4H3,(H,18,22)
• InChIKey: HWCAOSFDMSMWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(1-methyl-1H-indazol-5-yl)urea
• IUPAC Traditional name: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(1-methylindazol-5-yl)urea
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-N'-(1-methyl-1H-indazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.146104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1913925
• LogD (pH = 7.4): 1.1914493
• Log P: 1.1914507
• Molar Refractivity: 100.418 cm^3
• Polarizability: 33.35779 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.53
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 3