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

• ChemBase ID: 428237
• Molecular Formular: C19H25N9O
• Molecular Mass: 395.4615
• Monoisotopic Mass: 395.21820647
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCc2nccnc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCc1cnccn1)Cn1cncn1
• InChI: InChI=1S/C19H25N9O/c1-2-28-17(12-27-14-21-13-23-27)24-25-19(28)15-5-9-26(10-6-15)18(29)4-3-16-11-20-7-8-22-16/h7-8,11,13-15H,2-6,9-10,12H2,1H3
• InChIKey: UJELFAPJIYRHLY-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}-3-(pyrazin-2-yl)propan-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}-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 2-(3-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.4325178
• LogD (pH = 7.4): -1.432152
• Log P: -1.4321474
• Molar Refractivity: 119.9149 cm^3
• Polarizability: 40.21789 Å^3
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.04
• LOG S: -2.5
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 7