3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-indazole

• ChemBase ID: 450976
• Molecular Formular: C24H19N5O
• Molecular Mass: 393.44056
• Monoisotopic Mass: 393.15896025
• SMILES: N1(C(=O)c2n[nH]c3c2cccc3)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H19N5O/c30-24(22-17-8-2-4-10-19(17)27-28-22)29-14-12-16-15-7-1-3-9-18(15)26-21(16)23(29)20-11-5-6-13-25-20/h1-11,13,23,26H,12,14H2,(H,27,28)
• InChIKey: FTJSDKPCDHVYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-indazole
• Synonyms: 2-(1H-indazol-3-ylcarbonyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.180003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.558018
• LogD (pH = 7.4): 3.5627322
• Log P: 3.563504
• Molar Refractivity: 115.1379 cm^3
• Polarizability: 45.81969 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -6.75
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2