N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase ID: 762464
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCCCc1sc(nn1)N
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H18N6OS/c17-16-21-20-14(24-16)7-4-8-18-13(23)11-22-10-9-19-15(22)12-5-2-1-3-6-12/h1-3,5-6,9-10H,4,7-8,11H2,(H2,17,21)(H,18,23)
• InChIKey: ZOCKVMGLMFPGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2-phenylimidazol-1-yl)acetamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38923022
• LogD (pH = 7.4): 0.9329361
• Log P: 0.9516225
• Molar Refractivity: 104.7135 cm^3
• Polarizability: 35.478622 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -2.14
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7