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

• ChemBase ID: 342059
• Molecular Formular: C14H19N7S
• Molecular Mass: 317.41256
• Monoisotopic Mass: 317.14226464
• SMILES: c1(c2nnn(c2)CCCc2nc(sc2)N)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1nnn(c1)CCCc1csc(n1)N)C
• InChI: InChI=1S/C14H19N7S/c1-3-20-7-12(10(2)18-20)13-8-21(19-17-13)6-4-5-11-9-22-14(15)16-11/h7-9H,3-6H2,1-2H3,(H2,15,16)
• InChIKey: SCHYWYYRZQSFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]propyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{3-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,2,3-triazol-1-yl]propyl}-1,3-thiazol-2-amine
• Synonyms: 4-{3-[4-(1-ethyl-3-methyl-1H-pyrazol-4-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): 1.7248905
• LogD (pH = 7.4): 1.8138119
• Log P: 1.8150797
• Molar Refractivity: 109.253 cm^3
• Polarizability: 33.267406 Å^3
• Polar Surface Area: 87.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.62
• Polar Surface Area: 87.44 Å^2
• Rotatable Bonds: 6