1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]urea

• ChemBase ID: 470392
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)NCc1sc(nc1C)CC
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)Nc1cc(nn1c1ccc(cc1)OC)C)C
• InChI: InChI=1S/C19H23N5O2S/c1-5-18-21-13(3)16(27-18)11-20-19(25)22-17-10-12(2)23-24(17)14-6-8-15(26-4)9-7-14/h6-10H,5,11H2,1-4H3,(H2,20,22,25)
• InChIKey: YDGINGSTFDWHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-3-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-3-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]urea
• Synonyms: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-N'-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.993361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7190871
• LogD (pH = 7.4): 2.7205515
• Log P: 2.7205713
• Molar Refractivity: 106.4283 cm^3
• Polarizability: 40.44003 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.71
• LOG S: -5.18
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6