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

• ChemBase ID: 339595
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)N2CCCC2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)N1CCCC1)CN1CCCC1
• InChI: InChI=1S/C19H32N6O/c1-2-25-17(15-22-9-3-4-10-22)20-21-18(25)16-7-13-24(14-8-16)19(26)23-11-5-6-12-23/h16H,2-15H2,1H3
• InChIKey: OYGLMGWFHVHPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 4-[4-ethyl-5-(pyrrolidin-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): -1.2975602
• LogD (pH = 7.4): 0.09370139
• Log P: 0.2513578
• Molar Refractivity: 104.7343 cm^3
• Polarizability: 39.180817 Å^3
• Polar Surface Area: 57.5 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: 1.76
• LOG S: -3.33
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 4