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

• ChemBase ID: 744706
• Molecular Formular: C13H20N6OS
• Molecular Mass: 308.4025
• Monoisotopic Mass: 308.14193029
• SMILES: c1(C(=O)NC(c2sc(nn2)N)(C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C13H20N6OS/c1-5-6-19-8(2)9(7-15-19)10(20)16-13(3,4)11-17-18-12(14)21-11/h7H,5-6H2,1-4H3,(H2,14,18)(H,16,20)
• InChIKey: MOXDVPKIIVUTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.553645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9838074
• LogD (pH = 7.4): 0.98385286
• Log P: 0.98385376
• Molar Refractivity: 96.0105 cm^3
• Polarizability: 30.436314 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.48
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5