3,5,7-trimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 493235
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C17H20N4OS/c1-9-7-10(2)15-13(8-9)11(3)16(19-15)17(22)18-6-5-14-21-20-12(4)23-14/h7-8,19H,5-6H2,1-4H3,(H,18,22)
• InChIKey: PHLQBJUFXMCLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3,5,7-trimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1H-indole-2-carboxamide
• Synonyms: 3,5,7-trimethyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0953045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5393496
• LogD (pH = 7.4): 2.5393524
• Log P: 2.5393527
• Molar Refractivity: 94.5316 cm^3
• Polarizability: 35.608784 Å^3
• Polar Surface Area: 70.67 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: 3.31
• LOG S: -4.41
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4