1-(1,3-benzothiazol-6-yl)-3-[3-(trimethyl-1H-pyrazol-1-yl)propyl]urea

• ChemBase ID: 484754
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: n1n(c(c(c1C)C)C)CCCNC(=O)Nc1cc2scnc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)scn2)NCCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H21N5OS/c1-11-12(2)21-22(13(11)3)8-4-7-18-17(23)20-14-5-6-15-16(9-14)24-10-19-15/h5-6,9-10H,4,7-8H2,1-3H3,(H2,18,20,23)
• InChIKey: PLMOARZMNQZTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-6-yl)-3-[3-(trimethyl-1H-pyrazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(1,3-benzothiazol-6-yl)-3-[3-(trimethylpyrazol-1-yl)propyl]urea
• Synonyms: N-1,3-benzothiazol-6-yl-N'-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.372319
• LogD (pH = 7.4): 2.375169
• Log P: 2.3752062
• Molar Refractivity: 108.2053 cm^3
• Polarizability: 37.00849 Å^3
• Polar Surface Area: 71.84 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: 2.76
• LOG S: -4.06
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5