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

• ChemBase ID: 554805
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c([nH]cc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cc[nH]c1C)Cn1cncc1
• InChI: InChI=1S/C18H23N7O/c1-13-15(3-6-20-13)18(26)25-8-4-14(5-9-25)17-22-21-16(23(17)2)11-24-10-7-19-12-24/h3,6-7,10,12,14,20H,4-5,8-9,11H2,1-2H3
• InChIKey: JFFSIHDFAQCZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
• IUPAC Traditional name: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
• Synonyms: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53442854
• LogD (pH = 7.4): -0.069658935
• Log P: -0.008949422
• Molar Refractivity: 100.934 cm^3
• Polarizability: 36.607117 Å^3
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.94
• LOG S: -2.28
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 4