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

• ChemBase ID: 857323
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCc1snnc1C(C)C
• InChI: InChI=1S/C18H22N4OS/c1-12(2)18-16(24-21-20-18)11-19-17(23)8-9-22-13(3)10-14-6-4-5-7-15(14)22/h4-7,10,12H,8-9,11H2,1-3H3,(H,19,23)
• InChIKey: MABUCOHYFHYTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1334915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4475164
• LogD (pH = 7.4): 3.4475172
• Log P: 3.4475172
• Molar Refractivity: 97.1814 cm^3
• Polarizability: 37.823906 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.41
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6