1-(6-chloropyridazin-3-yl)-4-methyl-1,4-diazepane

• ChemBase ID: 124870
• Molecular Formular: C10H15ClN4
• Molecular Mass: 226.7059
• Monoisotopic Mass: 226.09852418
• SMILES: n1c(N2CCN(CCC2)C)ccc(n1)Cl
• Canonical SMILES: CN1CCCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C10H15ClN4/c1-14-5-2-6-15(8-7-14)10-4-3-9(11)12-13-10/h3-4H,2,5-8H2,1H3
• InChIKey: LRAQITPFWFDXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridazin-3-yl)-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-(6-chloropyridazin-3-yl)-4-methyl-1,4-diazepane
• Synonyms: 1-(6-chloropyridazin-3-yl)-4-methyl-1,4-diazepane

Database IDs

• PubChem SID: 162219223
• PubChem CID: 11770177

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5395944
• LogD (pH = 7.4): 0.22987245
• Log P: 1.209606
• Molar Refractivity: 65.2881 cm^3
• Polarizability: 23.481041 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true