2-{[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole

• ChemBase ID: 785046
• Molecular Formular: C21H19ClN4
• Molecular Mass: 362.85536
• Monoisotopic Mass: 362.12982431
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)Cc1ncc[nH]1
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ncc[nH]1
• InChI: InChI=1S/C21H19ClN4/c22-15-5-3-4-14(12-15)21-20-17(16-6-1-2-7-18(16)25-20)8-11-26(21)13-19-23-9-10-24-19/h1-7,9-10,12,21,25H,8,11,13H2,(H,23,24)
• InChIKey: HUGSZSMOTITATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-{[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• Synonyms: 1-(3-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617597
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.399783
• LogD (pH = 7.4): 4.0152164
• Log P: 4.0407486
• Molar Refractivity: 104.8563 cm^3
• Polarizability: 41.498337 Å^3
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.12
• LOG S: -4.81
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 3