1-(3-{1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propyl)-1H-pyrazole

• ChemBase ID: 331558
• Molecular Formular: C21H28N4
• Molecular Mass: 336.47382
• Monoisotopic Mass: 336.23139692
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)CCCn1nccc1
• Canonical SMILES: CC(C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1)(C)C
• InChI: InChI=1S/C21H28N4/c1-21(2,3)20-19-17(16-8-4-5-9-18(16)23-19)10-15-24(20)12-7-14-25-13-6-11-22-25/h4-6,8-9,11,13,20,23H,7,10,12,14-15H2,1-3H3
• InChIKey: KROZMULMDKWIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-tert-butyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propyl)-1H-pyrazole
• IUPAC Traditional name: 1-(3-{1-tert-butyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}propyl)pyrazole
• Synonyms: 1-tert-butyl-2-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.36379
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5341924
• LogD (pH = 7.4): 3.290902
• Log P: 3.944906
• Molar Refractivity: 114.5446 cm^3
• Polarizability: 41.056156 Å^3
• Polar Surface Area: 36.85 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: 4.36
• LOG S: -4.33
• Polar Surface Area: 36.85 Å^2
• Rotatable Bonds: 5