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

• ChemBase ID: 469543
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCc1n[nH]c(=O)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H17ClN4O2/c19-14-3-1-2-12-13-10-23(9-8-15(13)20-18(12)14)17(25)7-5-11-4-6-16(24)22-21-11/h1-4,6,20H,5,7-10H2,(H,22,24)
• InChIKey: PBWRBGQZFZWOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)-2H-pyridazin-3-one
• Synonyms: 6-[3-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.50277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3268385
• LogD (pH = 7.4): 1.326539
• Log P: 1.3268425
• Molar Refractivity: 96.7477 cm^3
• Polarizability: 37.275227 Å^3
• Polar Surface Area: 77.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.48
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3