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

• ChemBase ID: 616129
• Molecular Formular: C16H15N5S
• Molecular Mass: 309.3888
• Monoisotopic Mass: 309.10481651
• SMILES: c1(nnn(c1)CCCn1ccc2c1cccc2)c1nccs1
• Canonical SMILES: c1csc(n1)c1nnn(c1)CCCn1ccc2c1cccc2
• InChI: InChI=1S/C16H15N5S/c1-2-5-15-13(4-1)6-10-20(15)8-3-9-21-12-14(18-19-21)16-17-7-11-22-16/h1-2,4-7,10-12H,3,8-9H2
• InChIKey: LOHKFIKSRZESFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.273736
• LogD (pH = 7.4): 3.2737617
• Log P: 3.273762
• Molar Refractivity: 108.194 cm^3
• Polarizability: 34.500187 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -4.35
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5