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

• ChemBase ID: 330788
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1nc2c(n1CCC(=O)N1CCN(c3c(cncc3)C)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C20H24N6O/c1-16-15-21-9-7-18(16)24-10-4-11-25(14-13-24)20(27)8-12-26-19-6-3-2-5-17(19)22-23-26/h2-3,5-7,9,15H,4,8,10-14H2,1H3
• InChIKey: PUXOWCYLUWHPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: 1-{3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8898424
• LogD (pH = 7.4): 0.9500449
• Log P: 1.8743123
• Molar Refractivity: 115.972 cm^3
• Polarizability: 40.57737 Å^3
• Polar Surface Area: 67.15 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: 2.19
• LOG S: -3.73
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4