5-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 473532
• Molecular Formular: C17H17N5
• Molecular Mass: 291.35038
• Monoisotopic Mass: 291.14839557
• SMILES: n1(c2ncc(c3c4c(CNCC4)ccc3)cc2C)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H17N5/c1-12-7-14(9-19-17(12)22-10-20-21-11-22)15-4-2-3-13-8-18-6-5-16(13)15/h2-4,7,9-11,18H,5-6,8H2,1H3
• InChIKey: DIZQWTBCTXVHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-[5-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-[5-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2603955
• LogD (pH = 7.4): -0.10005794
• Log P: 1.9116279
• Molar Refractivity: 99.1142 cm^3
• Polarizability: 33.942665 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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