5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

• ChemBase ID: 340514
• Molecular Formular: C17H24N8S
• Molecular Mass: 372.49106
• Monoisotopic Mass: 372.18446381
• SMILES: c1(c2c(nc(s2)NCC)C)n(nc(n1)Cn1ncnc1)C1CCCCC1
• Canonical SMILES: CCNc1nc(c(s1)c1nc(nn1C1CCCCC1)Cn1cncn1)C
• InChI: InChI=1S/C17H24N8S/c1-3-19-17-21-12(2)15(26-17)16-22-14(9-24-11-18-10-20-24)23-25(16)13-7-5-4-6-8-13/h10-11,13H,3-9H2,1-2H3,(H,19,21)
• InChIKey: KLCMWNUGNOGDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[2-cyclohexyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
• Synonyms: 5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.745931
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4845157
• LogD (pH = 7.4): 2.4853053
• Log P: 2.4853153
• Molar Refractivity: 136.4518 cm^3
• Polarizability: 38.444386 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -3.88
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6