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

• ChemBase ID: 603960
• Molecular Formular: C23H28N6
• Molecular Mass: 388.50862
• Monoisotopic Mass: 388.23754493
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)CCCn1nccc1
• Canonical SMILES: CC(n1ncc(c1)C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H28N6/c1-17(2)29-16-18(15-25-29)23-22-20(19-7-3-4-8-21(19)26-22)9-14-27(23)11-6-13-28-12-5-10-24-28/h3-5,7-8,10,12,15-17,23,26H,6,9,11,13-14H2,1-2H3
• InChIKey: RNEHQJCKZSXBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.2697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2196229
• LogD (pH = 7.4): 3.19823
• Log P: 3.2483182
• Molar Refractivity: 139.0857 cm^3
• Polarizability: 45.49192 Å^3
• Polar Surface Area: 54.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -5.78
• Polar Surface Area: 54.67 Å^2
• Rotatable Bonds: 5