3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 839810
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1nc2c(n1CCC(=O)N1CC(c3[nH]ncc3)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H20N6O/c24-17(8-11-23-16-6-2-1-5-15(16)20-21-23)22-10-3-4-13(12-22)14-7-9-18-19-14/h1-2,5-7,9,13H,3-4,8,10-12H2,(H,18,19)
• InChIKey: CEOHBLGLYSRUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5488825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2391775
• LogD (pH = 7.4): 1.2393388
• Log P: 1.2393411
• Molar Refractivity: 102.0024 cm^3
• Polarizability: 35.380527 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.04
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4