2-{[4-(2-methyl-1-benzothiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

• ChemBase ID: 663010
• Molecular Formular: C17H14N4S
• Molecular Mass: 306.38486
• Monoisotopic Mass: 306.09391747
• SMILES: c1(c2c(sc3c2cccc3)C)nnn(c1)Cc1ncccc1
• Canonical SMILES: Cc1sc2c(c1c1nnn(c1)Cc1ccccn1)cccc2
• InChI: InChI=1S/C17H14N4S/c1-12-17(14-7-2-3-8-16(14)22-12)15-11-21(20-19-15)10-13-6-4-5-9-18-13/h2-9,11H,10H2,1H3
• InChIKey: NFABYVGOSPNLFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-methyl-1-benzothiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 2-{[4-(2-methyl-1-benzothiophen-3-yl)-1,2,3-triazol-1-yl]methyl}pyridine
• Synonyms: 2-{[4-(2-methyl-1-benzothien-3-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 4.28
• LOG S: -3.79
• Polar Surface Area: 43.6 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1137743
• LogD (pH = 7.4): 4.162799
• Log P: 4.163464
• Molar Refractivity: 98.4125 cm^3
• Polarizability: 35.65249 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3