1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 340092
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cn(nc2)CC)CC1)C)Cn1nccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H24N8O/c1-3-25-12-15(11-20-25)18(27)24-9-5-14(6-10-24)17-22-21-16(23(17)2)13-26-8-4-7-19-26/h4,7-8,11-12,14H,3,5-6,9-10,13H2,1-2H3
• InChIKey: IGYXLZKKFXTSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(1-ethylpyrazole-4-carbonyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.1813757
• LogD (pH = 7.4): -0.18107665
• Log P: -0.18107283
• Molar Refractivity: 125.7294 cm^3
• Polarizability: 37.563545 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.66
• LOG S: -2.63
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 5