3-(2-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol

• ChemBase ID: 326466
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C25H28N4O/c1-16(2)12-18-14-19(28-27-18)15-29-11-10-22-21-8-3-4-9-23(21)26-24(22)25(29)17-6-5-7-20(30)13-17/h3-9,13-14,16,25-26,30H,10-12,15H2,1-2H3,(H,27,28)
• InChIKey: YVOJHWCWXOAKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• IUPAC Traditional name: 3-(2-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• Synonyms: 3-{2-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386054
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.930887
• LogD (pH = 7.4): 5.012121
• Log P: 5.0177693
• Molar Refractivity: 121.7391 cm^3
• Polarizability: 47.550068 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.74
• LOG S: -5.32
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4