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

• ChemBase ID: 679026
• Molecular Formular: C21H18ClN3S
• Molecular Mass: 379.90572
• Monoisotopic Mass: 379.09099627
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)Cc1nccs1
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C21H18ClN3S/c22-15-5-3-4-14(12-15)21-20-17(16-6-1-2-7-18(16)24-20)8-10-25(21)13-19-23-9-11-26-19/h1-7,9,11-12,21,24H,8,10,13H2
• InChIKey: CSNXNWMSPFEWTQ-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}-1,3-thiazole
• IUPAC Traditional name: 2-{[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-thiazole
• Synonyms: 1-(3-chlorophenyl)-2-(1,3-thiazol-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7749715
• LogD (pH = 7.4): 4.817442
• Log P: 4.8180113
• Molar Refractivity: 107.1099 cm^3
• Polarizability: 42.44198 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.63
• LOG S: -5.37
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3