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

• ChemBase ID: 700198
• Molecular Formular: C9H12N6OS
• Molecular Mass: 252.29618
• Monoisotopic Mass: 252.07933003
• SMILES: s1c(nnc1CCCNC(=O)c1c[nH]nc1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1c[nH]nc1
• InChI: InChI=1S/C9H12N6OS/c10-9-15-14-7(17-9)2-1-3-11-8(16)6-4-12-13-5-6/h4-5H,1-3H2,(H2,10,15)(H,11,16)(H,12,13)
• InChIKey: DANGSXVGWIQXEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.019022
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.69472384
• LogD (pH = 7.4): -0.70481086
• Log P: -0.6945702
• Molar Refractivity: 66.6194 cm^3
• Polarizability: 23.293114 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.47
• LOG S: -1.95
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5