3-{1-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}phenol

• ChemBase ID: 568481
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: n1nn(cc1c1cc(O)ccc1)CCCn1ccc2c1cccc2
• Canonical SMILES: Oc1cccc(c1)c1nnn(c1)CCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H18N4O/c24-17-7-3-6-16(13-17)18-14-23(21-20-18)11-4-10-22-12-9-15-5-1-2-8-19(15)22/h1-3,5-9,12-14,24H,4,10-11H2
• InChIKey: QMAQORRXOKHCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}phenol
• IUPAC Traditional name: 3-{1-[3-(indol-1-yl)propyl]-1,2,3-triazol-4-yl}phenol
• Synonyms: 3-{1-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.518006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9338167
• LogD (pH = 7.4): 3.9305828
• Log P: 3.933859
• Molar Refractivity: 105.0011 cm^3
• Polarizability: 38.049248 Å^3
• Polar Surface Area: 55.87 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: 3.38
• LOG S: -3.83
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 5