3-{[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-indole

• ChemBase ID: 468458
• Molecular Formular: C16H13N5
• Molecular Mass: 275.30792
• Monoisotopic Mass: 275.11709544
• SMILES: n1c(n[nH]c1Cc1c[nH]c2c1cccc2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1n[nH]c(n1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H13N5/c1-2-6-14-13(5-1)12(10-18-14)8-15-19-16(21-20-15)11-4-3-7-17-9-11/h1-7,9-10,18H,8H2,(H,19,20,21)
• InChIKey: XDQDNBLGPLZSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-indole
• IUPAC Traditional name: 3-{[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]methyl}-1H-indole
• Synonyms: 3-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.021018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.885465
• LogD (pH = 7.4): 2.8823948
• Log P: 2.892461
• Molar Refractivity: 92.4228 cm^3
• Polarizability: 32.236412 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.28
• LOG S: -3.15
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3