(3R)-3-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 820265
• Molecular Formular: C21H21N7
• Molecular Mass: 371.43834
• Monoisotopic Mass: 371.18584371
• SMILES: c1(n(nc(n1)Cn1ncnc1)Cc1ccccc1)[C@@H]1NCc2c(C1)cccc2
• Canonical SMILES: c1ccc(cc1)Cn1nc(nc1[C@@H]1NCc2c(C1)cccc2)Cn1cncn1
• InChI: InChI=1S/C21H21N7/c1-2-6-16(7-3-1)12-28-21(25-20(26-28)13-27-15-22-14-24-27)19-10-17-8-4-5-9-18(17)11-23-19/h1-9,14-15,19,23H,10-13H2/t19-/m1/s1
• InChIKey: MROLPDRLWUXEIR-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5702059
• LogD (pH = 7.4): 2.7239864
• Log P: 2.8049145
• Molar Refractivity: 131.1914 cm^3
• Polarizability: 40.71993 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -2.21
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5