1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

• ChemBase ID: 650725
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C17H25N5OS/c1-10-18-15-11(7-6-8-12(15)24-10)19-16(23)20-14-9-13(17(2,3)4)21-22(14)5/h9,11H,6-8H2,1-5H3,(H2,19,20,23)
• InChIKey: FYVAAPBAPDAWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• IUPAC Traditional name: 1-(5-tert-butyl-2-methylpyrazol-3-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• Synonyms: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N'-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.297849
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4074037
• LogD (pH = 7.4): 3.4103305
• Log P: 3.4103684
• Molar Refractivity: 106.8795 cm^3
• Polarizability: 36.076008 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -4.38
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3