1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase ID: 486846
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCCc1nc2c(s1)cccc2
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCCc1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C17H21N5O2S/c1-11-15(16(24-3)21-22(11)2)20-17(23)18-10-6-9-14-19-12-7-4-5-8-13(12)25-14/h4-5,7-8H,6,9-10H2,1-3H3,(H2,18,20,23)
• InChIKey: LQDOZKDMYVTXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.413622
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6287155
• LogD (pH = 7.4): 2.6284328
• Log P: 2.6288338
• Molar Refractivity: 109.7889 cm^3
• Polarizability: 37.77915 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: 2.87
• LOG S: -4.27
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6