1-(1,3-benzothiazol-6-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methylurea

• ChemBase ID: 708377
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: n1c(cc([nH]1)CN(C(=O)Nc1cc2scnc2cc1)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C17H21N5OS/c1-17(2,3)15-8-12(20-21-15)9-22(4)16(23)19-11-5-6-13-14(7-11)24-10-18-13/h5-8,10H,9H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: FPIGGCTVWKATLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-6-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methylurea
• IUPAC Traditional name: 1-(1,3-benzothiazol-6-yl)-3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-methylurea
• Synonyms: N'-1,3-benzothiazol-6-yl-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9693985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3438258
• LogD (pH = 7.4): 3.3445432
• Log P: 3.3445535
• Molar Refractivity: 96.9332 cm^3
• Polarizability: 37.16062 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.31
• LOG S: -3.68
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4