4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 732167
• Molecular Formular: C17H23N9O
• Molecular Mass: 369.42422
• Monoisotopic Mass: 369.2025564
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nc(c[nH]2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1[nH]cc(n1)C)Cn1cncn1
• InChI: InChI=1S/C17H23N9O/c1-3-26-14(9-25-11-18-10-20-25)22-23-16(26)13-4-6-24(7-5-13)17(27)15-19-8-12(2)21-15/h8,10-11,13H,3-7,9H2,1-2H3,(H,19,21)
• InChIKey: KQVUANDOINVNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.243317
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9071816
• LogD (pH = 7.4): -0.90509486
• Log P: -0.9050075
• Molar Refractivity: 113.0236 cm^3
• Polarizability: 36.73388 Å^3
• Polar Surface Area: 110.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.94
• LOG S: -2.4
• Polar Surface Area: 110.41 Å^2
• Rotatable Bonds: 5