1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 450195
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)COC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)C(=O)COC
• InChI: InChI=1S/C17H29N5O2/c1-3-22-15(12-20-8-4-5-9-20)18-19-17(22)14-6-10-21(11-7-14)16(23)13-24-2/h14H,3-13H2,1-2H3
• InChIKey: ZFBGVCGTKDPCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(methoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836794
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9912856
• LogD (pH = 7.4): -0.6000242
• Log P: -0.44236782
• Molar Refractivity: 95.1766 cm^3
• Polarizability: 35.793922 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.7
• LOG S: -2.24
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6