3-methyl-6-(5-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase ID: 632069
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: n1c(c2nnn(c2)CCC2NCCCC2)onc1c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C16H20N8O/c1-11-5-6-13(20-19-11)15-18-16(25-22-15)14-10-24(23-21-14)9-7-12-4-2-3-8-17-12/h5-6,10,12,17H,2-4,7-9H2,1H3
• InChIKey: MSSSMPFKBVYOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-(5-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC Traditional name: 3-methyl-6-(5-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• Synonyms: 3-methyl-6-(5-{1-[2-(2-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1898773
• LogD (pH = 7.4): -1.6936704
• Log P: 1.1672442
• Molar Refractivity: 125.4031 cm^3
• Polarizability: 35.578983 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.92
• LOG S: -1.46
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5