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

• ChemBase ID: 866159
• Molecular Formular: C19H24N6OS
• Molecular Mass: 384.49846
• Monoisotopic Mass: 384.17323042
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2cscc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1cscc1)Cn1cccn1
• InChI: InChI=1S/C19H24N6OS/c1-2-25-17(13-24-8-3-7-20-24)21-22-19(25)16-4-9-23(10-5-16)18(26)12-15-6-11-27-14-15/h3,6-8,11,14,16H,2,4-5,9-10,12-13H2,1H3
• InChIKey: JFNDTDSPXMESDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.151393
• LogD (pH = 7.4): 1.1516709
• Log P: 1.1516744
• Molar Refractivity: 117.9832 cm^3
• Polarizability: 39.676216 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -3.42
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6