3-(1H-1,2,3-benzotriazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 512679
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1nc2c(n1CCC(=O)N1CCN(Cc3cnccc3)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H24N6O/c27-20(8-12-26-19-7-2-1-6-18(19)22-23-26)25-11-4-10-24(13-14-25)16-17-5-3-9-21-15-17/h1-3,5-7,9,15H,4,8,10-14,16H2
• InChIKey: OXYGNALRQGZMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 1-{3-oxo-3-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]propyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7512475
• LogD (pH = 7.4): 0.8662289
• Log P: 1.1942438
• Molar Refractivity: 115.0449 cm^3
• Polarizability: 41.045914 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.34
• LOG S: -1.7
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5