3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 706459
• Molecular Formular: C24H23N5O
• Molecular Mass: 397.47232
• Monoisotopic Mass: 397.19026038
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ncccc2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C24H23N5O/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/h1,3,5-7,9,11,13,23,26H,2,4,8,10,12,14H2,(H,27,28)
• InChIKey: MRBSXMPGPSQGOA-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]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 3-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 1-(2-pyridinyl)-2-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.267448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.39937
• LogD (pH = 7.4): 3.404819
• Log P: 3.404947
• Molar Refractivity: 116.1181 cm^3
• Polarizability: 44.741848 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: 2.98
• LOG S: -6.42
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2