1-(1,3-benzothiazol-6-yl)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)urea

• ChemBase ID: 607588
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: C(=O)(N(Cc1cn(nc1)CC)CCOC)Nc1cc2scnc2cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)scn2)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H21N5O2S/c1-3-22-11-13(9-19-22)10-21(6-7-24-2)17(23)20-14-4-5-15-16(8-14)25-12-18-15/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,20,23)
• InChIKey: VSTGRPIPUNIMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-6-yl)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyethyl)urea
• IUPAC Traditional name: 1-(1,3-benzothiazol-6-yl)-3-[(1-ethylpyrazol-4-yl)methyl]-3-(2-methoxyethyl)urea
• Synonyms: N'-1,3-benzothiazol-6-yl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9581175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9269135
• LogD (pH = 7.4): 1.9271501
• Log P: 1.9271543
• Molar Refractivity: 109.7699 cm^3
• Polarizability: 37.864124 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.7
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7