1-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase ID: 500879
• Molecular Formular: C12H18N6OS
• Molecular Mass: 294.37592
• Monoisotopic Mass: 294.12628023
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCCCc1nc(sc1)N
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NCCCc1csc(n1)N
• InChI: InChI=1S/C12H18N6OS/c1-8-10(6-18(2)17-8)16-12(19)14-5-3-4-9-7-20-11(13)15-9/h6-7H,3-5H2,1-2H3,(H2,13,15)(H2,14,16,19)
• InChIKey: DQJQRSGBPQVVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.311551
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.44353452
• LogD (pH = 7.4): 0.50515306
• Log P: 0.50605273
• Molar Refractivity: 90.9162 cm^3
• Polarizability: 28.943426 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.74
• LOG S: -1.98
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 5