1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 691385
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H21ClN4O/c1-2-17-21-8-11-23(17)10-7-18(25)24-9-6-16-14(12-24)13-4-3-5-15(20)19(13)22-16/h3-5,8,11,22H,2,6-7,9-10,12H2,1H3
• InChIKey: CKSWHSVLMGATOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(2-ethylimidazol-1-yl)propan-1-one
• Synonyms: 6-chloro-2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.427321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.421971
• LogD (pH = 7.4): 2.2189858
• Log P: 2.415926
• Molar Refractivity: 99.1781 cm^3
• Polarizability: 38.94745 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -4.48
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4