N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase ID: 376596
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCc2sc(nn2)N)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C17H20N6OS/c1-11-10-12(2)23(22-11)14-7-5-13(6-8-14)16(24)19-9-3-4-15-20-21-17(18)25-15/h5-8,10H,3-4,9H2,1-2H3,(H2,18,21)(H,19,24)
• InChIKey: JLIMNHOXPGTUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.416677
• LogD (pH = 7.4): 1.4179791
• Log P: 1.4179958
• Molar Refractivity: 101.0349 cm^3
• Polarizability: 36.946453 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.65
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6