N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 697674
• Molecular Formular: C13H20N6OS
• Molecular Mass: 308.4025
• Monoisotopic Mass: 308.14193029
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1nnc(s1)N)C(C)C
• InChI: InChI=1S/C13H20N6OS/c1-4-19-10(7-9(18-19)8(2)3)12(20)15-6-5-11-16-17-13(14)21-11/h7-8H,4-6H2,1-3H3,(H2,14,17)(H,15,20)
• InChIKey: SGSBIVDICRWXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.977144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7920703
• LogD (pH = 7.4): 0.792145
• Log P: 0.792146
• Molar Refractivity: 95.4994 cm^3
• Polarizability: 30.435045 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: 0.41
• LOG S: -1.8
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6