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

• ChemBase ID: 579304
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)N2CCCC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)N1CCCC1)Cn1cncc1
• InChI: InChI=1S/C18H27N7O/c1-2-25-16(13-22-12-7-19-14-22)20-21-17(25)15-5-10-24(11-6-15)18(26)23-8-3-4-9-23/h7,12,14-15H,2-6,8-11,13H2,1H3
• InChIKey: PBHXBWZPHGLDGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.791625
• LogD (pH = 7.4): -0.32686648
• Log P: -0.26615727
• Molar Refractivity: 101.1147 cm^3
• Polarizability: 37.370255 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.79
• LOG S: -2.48
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 4