N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 845084
• Molecular Formular: C13H14N6O
• Molecular Mass: 270.28986
• Monoisotopic Mass: 270.1229091
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCc1n(ncc1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCc1ccnn1C
• InChI: InChI=1S/C13H14N6O/c1-19-10(5-7-15-19)4-6-14-13(20)9-2-3-11-12(8-9)17-18-16-11/h2-3,5,7-8H,4,6H2,1H3,(H,14,20)(H,16,17,18)
• InChIKey: JEEFASSGUSUJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-methylpyrazol-3-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.217134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5069609
• LogD (pH = 7.4): 0.44791827
• Log P: 0.50789255
• Molar Refractivity: 86.2921 cm^3
• Polarizability: 28.453907 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -1.5
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4