3-(1H-indol-3-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide

• ChemBase ID: 604683
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1(c(snn1)CNC(=O)CCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: O=C(NCc1snnc1C(C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N4OS/c1-11(2)17-15(23-21-20-17)10-19-16(22)8-7-12-9-18-14-6-4-3-5-13(12)14/h3-6,9,11,18H,7-8,10H2,1-2H3,(H,19,22)
• InChIKey: AFVZRAWGPBSOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• Synonyms: 3-(1H-indol-3-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3916
• LogD (pH = 7.4): 3.3916006
• Log P: 3.3916006
• Molar Refractivity: 92.2596 cm^3
• Polarizability: 36.060528 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.38
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6