1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase ID: 515385
• Molecular Formular: C12H17ClN6OS
• Molecular Mass: 328.82098
• Monoisotopic Mass: 328.08730787
• SMILES: c1(ncn(n1)CCC)NC(=O)NCCc1sc(c(n1)C)Cl
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C12H17ClN6OS/c1-3-6-19-7-15-11(18-19)17-12(20)14-5-4-9-16-8(2)10(13)21-9/h7H,3-6H2,1-2H3,(H2,14,17,18,20)
• InChIKey: CTQYDMCCSHVCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC Traditional name: 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(1-propyl-1,2,4-triazol-3-yl)urea
• Synonyms: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-N'-(1-propyl-1H-1,2,4-triazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.683769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.995372
• LogD (pH = 7.4): 1.9953775
• Log P: 1.9953994
• Molar Refractivity: 94.1941 cm^3
• Polarizability: 30.790182 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.48
• LOG S: -3.72
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6