N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 761307
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: n1(c(nnc1)CCNC(=O)C(n1nccc1)CC)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1nncn1CC
• InChI: InChI=1S/C13H20N6O/c1-3-11(19-9-5-7-16-19)13(20)14-8-6-12-17-15-10-18(12)4-2/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,14,20)
• InChIKey: IGECLHRBZCOUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.076942466
• LogD (pH = 7.4): -0.07667945
• Log P: -0.076676086
• Molar Refractivity: 88.2381 cm^3
• Polarizability: 28.557194 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -2.47
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7