1-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase ID: 410228
• Molecular Formular: C17H23ClN4O2
• Molecular Mass: 350.84312
• Monoisotopic Mass: 350.15095368
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1c(Cl)cccc1C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1c(C)cccc1Cl)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H23ClN4O2/c1-11-6-5-7-15(18)16(11)19-17(24)22(8-9-23)10-14-12(2)20-21(4)13(14)3/h5-7,23H,8-10H2,1-4H3,(H,19,24)
• InChIKey: XZQSSMBENAFPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC Traditional name: 1-(2-chloro-6-methylphenyl)-3-(2-hydroxyethyl)-3-[(trimethylpyrazol-4-yl)methyl]urea
• Synonyms: N'-(2-chloro-6-methylphenyl)-N-(2-hydroxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.122107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2333212
• LogD (pH = 7.4): 2.2353575
• Log P: 2.2353916
• Molar Refractivity: 108.7866 cm^3
• Polarizability: 36.009026 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.54
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5