2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 380956
• Molecular Formular: C21H32N8O
• Molecular Mass: 412.53178
• Monoisotopic Mass: 412.26990768
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C21H32N8O/c30-21(18-29-20(23-24-25-29)17-26-10-3-1-2-4-11-26)28-13-5-12-27(14-15-28)16-19-6-8-22-9-7-19/h6-9H,1-5,10-18H2
• InChIKey: VENGCLZBTKOLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-{[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]acetyl}-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -2.982847
• LogD (pH = 7.4): -0.2201461
• Log P: 0.19448255
• Molar Refractivity: 129.2187 cm^3
• Polarizability: 44.520027 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.16
• LOG S: 0.5
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6