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

• ChemBase ID: 575268
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1nc2c(n1CCC(=O)N1C(CCn3nccc3)CCCC1)cccc2
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H24N6O/c26-19(10-15-25-18-8-2-1-7-17(18)21-22-25)24-13-4-3-6-16(24)9-14-23-12-5-11-20-23/h1-2,5,7-8,11-12,16H,3-4,6,9-10,13-15H2
• InChIKey: CESCOSMCLGSZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9798973
• LogD (pH = 7.4): 1.9800359
• Log P: 1.9800377
• Molar Refractivity: 121.3437 cm^3
• Polarizability: 39.065334 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -3.71
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6