4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-{[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperidine

• ChemBase ID: 665238
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: n12nc(c3c(c1nnc2)cccc3)N1CCC(n2nnc(c2)COC)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)c1nn2cnnc2c2c1cccc2
• InChI: InChI=1S/C18H20N8O/c1-27-11-13-10-25(23-20-13)14-6-8-24(9-7-14)18-16-5-3-2-4-15(16)17-21-19-12-26(17)22-18/h2-5,10,12,14H,6-9,11H2,1H3
• InChIKey: YPFLSLINHHLTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-{[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperidine
• IUPAC Traditional name: 4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-1-{[1,2,4]triazolo[3,4-a]phthalazin-6-yl}piperidine
• Synonyms: 6-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}[1,2,4]triazolo[3,4-a]phthalazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.1985582
• LogD (pH = 7.4): 1.1986138
• Log P: 1.1986145
• Molar Refractivity: 125.0084 cm^3
• Polarizability: 38.465397 Å^3
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.78
• LOG S: -3.63
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 4