2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine

• ChemBase ID: 597838
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)Cc1nn2c(c1)CNCC2
• Canonical SMILES: N1CCn2c(C1)cc(n2)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H21N5/c1-2-4-17-15(3-1)16-5-7-22(12-18(16)20-17)11-13-9-14-10-19-6-8-23(14)21-13/h1-4,9,19-20H,5-8,10-12H2
• InChIKey: NMCKBVAHMIAWFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine
• IUPAC Traditional name: 2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine
• Synonyms: 2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.447886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74310136
• LogD (pH = 7.4): 1.0845624
• Log P: 1.5139242
• Molar Refractivity: 103.0246 cm^3
• Polarizability: 36.28864 Å^3
• Polar Surface Area: 48.88 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: 0.51
• LOG S: -0.87
• Polar Surface Area: 48.88 Å^2
• Rotatable Bonds: 2