N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 396176
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C16H19N5OS/c1-10(2)15-17-6-7-21(15)11(3)16(22)18-9-12-4-5-13-14(8-12)20-23-19-13/h4-8,10-11H,9H2,1-3H3,(H,18,22)
• InChIKey: FEXWLIRMLFJYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.522122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8259214
• LogD (pH = 7.4): 2.6439967
• Log P: 2.7766218
• Molar Refractivity: 89.944 cm^3
• Polarizability: 35.218163 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -2.99
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5