5-chloro-2-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 783998
• Molecular Formular: C14H16ClN3
• Molecular Mass: 261.74994
• Monoisotopic Mass: 261.10327521
• SMILES: n1c([nH]cc1C)CN1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C14H16ClN3/c1-10-7-16-14(17-10)9-18-6-5-12-11(8-18)3-2-4-13(12)15/h2-4,7H,5-6,8-9H2,1H3,(H,16,17)
• InChIKey: FLRDRJNVQSGUSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-chloro-2-[(4-methyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 5-chloro-2-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7089127
• LogD (pH = 7.4): 2.2023811
• Log P: 2.3691156
• Molar Refractivity: 74.201 cm^3
• Polarizability: 28.44283 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.83
• LOG S: -2.52
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2