5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(2-ethoxyethyl)-3-methyl-1H-pyrazole

• ChemBase ID: 720496
• Molecular Formular: C20H23ClN4O2
• Molecular Mass: 386.87522
• Monoisotopic Mass: 386.15095368
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1Cc2c([nH]c3c2cc(cc3)Cl)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2)C
• InChI: InChI=1S/C20H23ClN4O2/c1-3-27-9-8-25-19(10-13(2)23-25)20(26)24-7-6-18-16(12-24)15-11-14(21)4-5-17(15)22-18/h4-5,10-11,22H,3,6-9,12H2,1-2H3
• InChIKey: STXFLMPQRLDUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(2-ethoxyethyl)-3-methyl-1H-pyrazole
• IUPAC Traditional name: 5-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(2-ethoxyethyl)-3-methylpyrazole
• Synonyms: 8-chloro-2-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2186644
• LogD (pH = 7.4): 2.2187686
• Log P: 2.21877
• Molar Refractivity: 117.8957 cm^3
• Polarizability: 41.169395 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -3.54
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5