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

• ChemBase ID: 591053
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: n1c(c2nnn(c2)CC2CNCCC2)onc1c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C15H18N8O/c1-10-4-5-12(19-18-10)14-17-15(24-21-14)13-9-23(22-20-13)8-11-3-2-6-16-7-11/h4-5,9,11,16H,2-3,6-8H2,1H3
• InChIKey: VCVKZFBUCZVUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-{5-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC Traditional name: 3-methyl-6-{5-[1-(piperidin-3-ylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• Synonyms: 3-methyl-6-{5-[1-(3-piperidinylmethyl)-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): -2.6093948
• LogD (pH = 7.4): -2.0530639
• Log P: 0.7450634
• Molar Refractivity: 120.8767 cm^3
• Polarizability: 33.74273 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.39
• LOG S: -0.91
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 4