2-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 383229
• Molecular Formular: C23H27N3O2S
• Molecular Mass: 409.54438
• Monoisotopic Mass: 409.18239812
• SMILES: c1(n(c(cn1)CN1Cc2c(CC1)cccc2)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H27N3O2S/c1-29(27,28)23-24-16-22(26(23)14-7-10-19-8-3-2-4-9-19)18-25-15-13-20-11-5-6-12-21(20)17-25/h2-6,8-9,11-12,16H,7,10,13-15,17-18H2,1H3
• InChIKey: VLTXCLQEMYYCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.311296
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5547907
• LogD (pH = 7.4): 3.6845405
• Log P: 3.686473
• Molar Refractivity: 117.6974 cm^3
• Polarizability: 45.777508 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.11
• LOG S: -3.15
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6