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

• ChemBase ID: 455866
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C17H22ClN3O/c1-2-3-8-16-19-14(17(18)20-16)10-21-9-12-6-4-5-7-13(12)15(22)11-21/h4-7,15,22H,2-3,8-11H2,1H3,(H,19,20)
• InChIKey: NYPJAFPXPOKEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC Traditional name: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
• Synonyms: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -2.66
• Polar Surface Area: 52.15 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.317917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2305074
• LogD (pH = 7.4): 2.741467
• Log P: 2.7548032
• Molar Refractivity: 89.2385 cm^3
• Polarizability: 34.694393 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5