4-chloro-3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase ID: 582316
• Molecular Formular: C15H12Cl2N4O
• Molecular Mass: 335.18798
• Monoisotopic Mass: 334.03881638
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1c(c[nH]n1)Cl)C2
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C15H12Cl2N4O/c16-10-3-1-2-8-9-7-21(5-4-12(9)19-13(8)10)15(22)14-11(17)6-18-20-14/h1-3,6,19H,4-5,7H2,(H,18,20)
• InChIKey: XTXFCQOIJNDGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole
• Synonyms: 6-chloro-2-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.093418
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.723774
• LogD (pH = 7.4): 2.7229128
• Log P: 2.7237852
• Molar Refractivity: 86.8514 cm^3
• Polarizability: 33.38756 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.71
• LOG S: -3.96
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 1