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

• ChemBase ID: 605785
• Molecular Formular: C13H19N7OS
• Molecular Mass: 321.40126
• Monoisotopic Mass: 321.13717926
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C13H19N7OS/c14-13-17-10(8-22-13)5-16-12(21)11-7-20(19-18-11)6-9-2-1-3-15-4-9/h7-9,15H,1-6H2,(H2,14,17)(H,16,21)
• InChIKey: HUWXVNTWFRRGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.554692
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.3157384
• LogD (pH = 7.4): -2.812765
• Log P: -0.23447642
• Molar Refractivity: 95.2696 cm^3
• Polarizability: 31.316174 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.99
• LOG S: -2.0
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 5