3-ethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-indole-2-carboxamide

• ChemBase ID: 723190
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H18N6OS/c1-3-10-11-6-4-5-7-12(11)17-13(10)14(22)16-8-9-23-15-18-19-20-21(15)2/h4-7,17H,3,8-9H2,1-2H3,(H,16,22)
• InChIKey: WXZICUUZZQTLII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: 3-ethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-indole-2-carboxamide
• Synonyms: 3-ethyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2582836
• LogD (pH = 7.4): 2.2582834
• Log P: 2.2582839
• Molar Refractivity: 104.6403 cm^3
• Polarizability: 35.15578 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.67
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6