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

• ChemBase ID: 759855
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n1c(csc1C)c1cc(NC(=O)N(CCc2c([nH]nc2C)C)C)ccc1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H23N5OS/c1-12-17(13(2)23-22-12)8-9-24(4)19(25)21-16-7-5-6-15(10-16)18-11-26-14(3)20-18/h5-7,10-11H,8-9H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: NDSIXPFQGKLVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.784087
• LogD (pH = 7.4): 2.7878964
• Log P: 2.7879457
• Molar Refractivity: 106.6006 cm^3
• Polarizability: 40.427944 Å^3
• Polar Surface Area: 73.91 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: 2.83
• LOG S: -4.31
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5