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

• ChemBase ID: 757803
• Molecular Formular: C16H22N10O
• Molecular Mass: 370.41228
• Monoisotopic Mass: 370.19780537
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cn2nccn2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1nccn1)Cn1ncnc1
• InChI: InChI=1S/C16H22N10O/c1-2-25-14(9-24-12-17-11-20-24)21-22-16(25)13-3-7-23(8-4-13)15(27)10-26-18-5-6-19-26/h5-6,11-13H,2-4,7-10H2,1H3
• InChIKey: SJGYXBWYSBDDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(2H-1,2,3-triazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1,2,3-triazol-2-yl)ethanone
• Synonyms: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2H-1,2,3-triazol-2-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.7232585
• LogD (pH = 7.4): -1.7228968
• Log P: -1.7228922
• Molar Refractivity: 122.6605 cm^3
• Polarizability: 36.15274 Å^3
• Polar Surface Area: 112.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.09
• LOG S: -2.28
• Polar Surface Area: 112.44 Å^2
• Rotatable Bonds: 6