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

• ChemBase ID: 572674
• Molecular Formular: C18H19ClN4O
• Molecular Mass: 342.82266
• Monoisotopic Mass: 342.12473893
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCn1c(ncc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CCn1ccnc1C
• InChI: InChI=1S/C18H19ClN4O/c1-12-20-7-10-22(12)9-6-17(24)23-8-5-16-14(11-23)13-3-2-4-15(19)18(13)21-16/h2-4,7,10,21H,5-6,8-9,11H2,1H3
• InChIKey: IDJPDDRJNLIHTA-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-methyl-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-methylimidazol-1-yl)propan-1-one
• Synonyms: 6-chloro-2-[3-(2-methyl-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): 0.70292014
• LogD (pH = 7.4): 1.4716758
• Log P: 1.7153901
• Molar Refractivity: 94.5512 cm^3
• Polarizability: 37.10621 Å^3
• Polar Surface Area: 53.92 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: 2.61
• LOG S: -3.93
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3