4-methyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 437441
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1c(nns1)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2snnc2C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C16H18N4OS/c1-8-5-12(14-13(6-8)9(2)10(3)18-14)7-17-16(21)15-11(4)19-20-22-15/h5-6,18H,7H2,1-4H3,(H,17,21)
• InChIKey: UAAIGKJZJIZCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.462322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9497442
• LogD (pH = 7.4): 2.9494154
• Log P: 2.9497485
• Molar Refractivity: 89.6379 cm^3
• Polarizability: 33.786716 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.28
• LOG S: -4.29
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3