3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-[1-(ethoxymethyl)-1H-pyrazol-4-yl]urea

• ChemBase ID: 577859
• Molecular Formular: C15H23N5O2S
• Molecular Mass: 337.44042
• Monoisotopic Mass: 337.157246
• SMILES: n1c(c(sc1CCCNC(=O)Nc1cn(nc1)COCC)C)C
• Canonical SMILES: CCOCn1ncc(c1)NC(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H23N5O2S/c1-4-22-10-20-9-13(8-17-20)19-15(21)16-7-5-6-14-18-11(2)12(3)23-14/h8-9H,4-7,10H2,1-3H3,(H2,16,19,21)
• InChIKey: ZCLZVWGROPPWAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.39486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7069688
• LogD (pH = 7.4): 1.7081599
• Log P: 1.7082174
• Molar Refractivity: 102.2496 cm^3
• Polarizability: 34.00705 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.54
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8