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

• ChemBase ID: 565911
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H22N6O/c26-19(15-25-21-17-6-1-2-7-18(17)22-25)24-10-4-9-23(11-12-24)14-16-5-3-8-20-13-16/h1-3,5-8,13H,4,9-12,14-15H2
• InChIKey: MRODGFITKMOKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8510291
• LogD (pH = 7.4): 0.73069346
• Log P: 1.018856
• Molar Refractivity: 110.6676 cm^3
• Polarizability: 39.19856 Å^3
• Polar Surface Area: 67.15 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.76
• LOG S: -1.96
• Polar Surface Area: 67.15 Å^2