N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 830535
• Molecular Formular: C16H26N8O
• Molecular Mass: 346.43064
• Monoisotopic Mass: 346.22295749
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C16H26N8O/c1-12-19-13(2)24(21-12)10-8-18-16(25)15-11-23(22-20-15)9-6-14-5-3-4-7-17-14/h11,14,17H,3-10H2,1-2H3,(H,18,25)
• InChIKey: BRRCOCNCEOAXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.73278
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4083703
• LogD (pH = 7.4): -2.910615
• Log P: -0.22107235
• Molar Refractivity: 117.5551 cm^3
• Polarizability: 35.49619 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.04
• LOG S: -2.15
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 7