4-{3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,3-thiazol-2-amine

• ChemBase ID: 487382
• Molecular Formular: C12H15N7S
• Molecular Mass: 289.3594
• Monoisotopic Mass: 289.11096452
• SMILES: c1(nnn(c1)CCCc1nc(sc1)N)c1n(ccn1)C
• Canonical SMILES: Nc1scc(n1)CCCn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C12H15N7S/c1-18-6-4-14-11(18)10-7-19(17-16-10)5-2-3-9-8-20-12(13)15-9/h4,6-8H,2-3,5H2,1H3,(H2,13,15)
• InChIKey: HEJTXWFECIJXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{3-[4-(1-methylimidazol-2-yl)-1,2,3-triazol-1-yl]propyl}-1,3-thiazol-2-amine
• Synonyms: 4-{3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.956934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2230074
• LogD (pH = 7.4): 1.3795747
• Log P: 1.3817924
• Molar Refractivity: 98.8264 cm^3
• Polarizability: 29.022608 Å^3
• Polar Surface Area: 87.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -2.35
• Polar Surface Area: 87.44 Å^2
• Rotatable Bonds: 5