N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 499005
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1nc(sc1)N
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1csc(n1)N
• InChI: InChI=1S/C13H18N6OS/c14-13-16-9(8-21-13)6-15-12(20)11-7-19(18-17-11)10-4-2-1-3-5-10/h7-8,10H,1-6H2,(H2,14,16)(H,15,20)
• InChIKey: ADRDXPHUZPEJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-cyclohexyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.521517
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5685958
• LogD (pH = 7.4): 1.599293
• Log P: 1.5997291
• Molar Refractivity: 91.4082 cm^3
• Polarizability: 29.787088 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -1.91
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4