2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase ID: 583176
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCCn1nc(cc1)C
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCCn1ccc(n1)C
• InChI: InChI=1S/C14H16N6O/c1-11-6-8-19(16-11)9-7-15-14(21)10-20-17-12-4-2-3-5-13(12)18-20/h2-6,8H,7,9-10H2,1H3,(H,15,21)
• InChIKey: GMFORXJHJZBKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[2-(3-methylpyrazol-1-yl)ethyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74119484
• LogD (pH = 7.4): 0.7422377
• Log P: 0.74225104
• Molar Refractivity: 99.9836 cm^3
• Polarizability: 30.503088 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -3.37
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5