2-(2H-1,2,3-benzotriazol-2-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 660411
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C17H17N5O/c23-17(12-22-19-13-6-1-2-7-14(13)20-22)21-11-5-9-16(21)15-8-3-4-10-18-15/h1-4,6-8,10,16H,5,9,11-12H2
• InChIKey: FQHNAKLONYRAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-{2-oxo-2-[2-(2-pyridinyl)-1-pyrrolidinyl]ethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7967299
• LogD (pH = 7.4): 1.8108195
• Log P: 1.8110024
• Molar Refractivity: 96.5162 cm^3
• Polarizability: 33.98673 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.07
• LOG S: -1.91
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3