2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 661954
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CSc1nc(n[nH]1)CC
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C17H19N5OS/c1-2-15-19-17(21-20-15)24-10-16(23)22-8-7-14-12(9-22)11-5-3-4-6-13(11)18-14/h3-6,18H,2,7-10H2,1H3,(H,19,20,21)
• InChIKey: QKXSZQYHXNVETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone
• Synonyms: 2-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246328
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5537388
• LogD (pH = 7.4): 2.4984035
• Log P: 2.5545058
• Molar Refractivity: 97.2474 cm^3
• Polarizability: 37.404705 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.6
• LOG S: -3.91
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4