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

• ChemBase ID: 840614
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n1nc2c(n1CCC(=O)N1C(c3ncccc3)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C18H19N5O/c24-18(10-13-23-17-8-2-1-7-15(17)20-21-23)22-12-5-9-16(22)14-6-3-4-11-19-14/h1-4,6-8,11,16H,5,9-10,12-13H2
• InChIKey: GFMHIXIBLYRBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 1-[3-oxo-3-(2-pyridin-2-ylpyrrolidin-1-yl)propyl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9721131
• LogD (pH = 7.4): 1.9862072
• Log P: 1.9863901
• Molar Refractivity: 100.8935 cm^3
• Polarizability: 35.83375 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -1.59
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4