({4-ethyl-5-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 780509
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nn(cc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccn(n1)C)CN(C)C
• InChI: InChI=1S/C17H27N7O/c1-5-24-15(12-21(2)3)18-19-16(24)13-6-10-23(11-7-13)17(25)14-8-9-22(4)20-14/h8-9,13H,5-7,10-12H2,1-4H3
• InChIKey: DSGZDBOFGLTJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-ethyl-5-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({4-ethyl-5-[1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: 1-(4-ethyl-5-{1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.040753
• LogD (pH = 7.4): -0.056971285
• Log P: -0.006158913
• Molar Refractivity: 110.3841 cm^3
• Polarizability: 36.425007 Å^3
• Polar Surface Area: 72.08 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: -1.38
• LOG S: -1.85
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 5