4-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole

• ChemBase ID: 389957
• Molecular Formular: C21H16ClN3OS
• Molecular Mass: 393.88924
• Monoisotopic Mass: 393.07026083
• SMILES: c12C(N(C(=O)c3ncsc3)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cscn1
• InChI: InChI=1S/C21H16ClN3OS/c22-16-7-3-1-6-15(16)20-19-14(13-5-2-4-8-17(13)24-19)9-10-25(20)21(26)18-11-27-12-23-18/h1-8,11-12,20,24H,9-10H2
• InChIKey: PDULHGMVQGNHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole
• IUPAC Traditional name: 4-[1-(2-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,3-thiazole
• Synonyms: 1-(2-chlorophenyl)-2-(1,3-thiazol-4-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.178832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4872904
• LogD (pH = 7.4): 4.487291
• Log P: 4.487291
• Molar Refractivity: 107.74 cm^3
• Polarizability: 41.98846 Å^3
• Polar Surface Area: 48.99 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: 4.07
• LOG S: -5.69
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2