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

• ChemBase ID: 476590
• Molecular Formular: C18H19ClN4O
• Molecular Mass: 342.82266
• Monoisotopic Mass: 342.12473893
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCCn1cncc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CCCn1cncc1
• InChI: InChI=1S/C18H19ClN4O/c19-15-4-1-3-13-14-11-23(9-6-16(14)21-18(13)15)17(24)5-2-8-22-10-7-20-12-22/h1,3-4,7,10,12,21H,2,5-6,8-9,11H2
• InChIKey: TZYCFLSAGPJPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-(imidazol-1-yl)butan-1-one
• Synonyms: 6-chloro-2-[4-(1H-imidazol-1-yl)butanoyl]-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): 1.3481221
• LogD (pH = 7.4): 1.8122883
• Log P: 1.8809866
• Molar Refractivity: 94.8655 cm^3
• Polarizability: 37.18377 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: 2.74
• LOG S: -4.04
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4