5-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 553866
• Molecular Formular: C17H17N5
• Molecular Mass: 291.35038
• Monoisotopic Mass: 291.14839557
• SMILES: c1(n2cnnc2)c(c2c3c(CNCC3)ccc2)cc(cn1)C
• Canonical SMILES: Cc1cnc(c(c1)c1cccc2c1CCNC2)n1cnnc1
• InChI: InChI=1S/C17H17N5/c1-12-7-16(17(19-8-12)22-10-20-21-11-22)15-4-2-3-13-9-18-6-5-14(13)15/h2-4,7-8,10-11,18H,5-6,9H2,1H3
• InChIKey: GHROCGQUZDIGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-[5-methyl-2-(1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2607026
• LogD (pH = 7.4): -0.08173746
• Log P: 1.9116279
• Molar Refractivity: 99.1142 cm^3
• Polarizability: 33.94676 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -1.55