N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 642510
• Molecular Formular: C14H22N8O2
• Molecular Mass: 334.37688
• Monoisotopic Mass: 334.18657198
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)c1nnn(c1)CC1CNCCC1)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C14H22N8O2/c1-21-12(18-19-14(21)24)4-6-16-13(23)11-9-22(20-17-11)8-10-3-2-5-15-7-10/h9-10,15H,2-8H2,1H3,(H,16,23)(H,19,24)
• InChIKey: LLFQLGFSKXNJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.809455
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.0011926
• LogD (pH = 7.4): -3.4971185
• Log P: -1.5103852
• Molar Refractivity: 97.9997 cm^3
• Polarizability: 32.54918 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.54
• LOG S: -1.63
• Polar Surface Area: 122.52 Å^2
• Rotatable Bonds: 6