N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 817078
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)NCc1c(nns1)C)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)NCc1snnc1C)C)cccc2
• InChI: InChI=1S/C17H21N5OS/c1-4-7-16-19-13-8-5-6-9-14(13)22(16)12(3)17(23)18-10-15-11(2)20-21-24-15/h5-6,8-9,12H,4,7,10H2,1-3H3,(H,18,23)
• InChIKey: JNCOGZNFOASEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-propyl-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(2-propyl-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.325967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2658176
• LogD (pH = 7.4): 2.7779157
• Log P: 2.7918506
• Molar Refractivity: 94.1174 cm^3
• Polarizability: 36.940323 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.73
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6