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

• ChemBase ID: 662951
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c([nH]cc2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cc[nH]c1C)Cn1cncn1
• InChI: InChI=1S/C18H24N8O/c1-3-26-16(10-25-12-19-11-21-25)22-23-17(26)14-5-8-24(9-6-14)18(27)15-4-7-20-13(15)2/h4,7,11-12,14,20H,3,5-6,8-10H2,1-2H3
• InChIKey: DKDQGAXITCOLLM-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-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.016373018
• LogD (pH = 7.4): -0.016011713
• Log P: -0.016007094
• Molar Refractivity: 115.9086 cm^3
• Polarizability: 37.58139 Å^3
• Polar Surface Area: 97.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.06
• LOG S: -2.29
• Polar Surface Area: 97.52 Å^2
• Rotatable Bonds: 5