4-chloro-1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 469374
• Molecular Formular: C11H14ClN5OS2
• Molecular Mass: 331.84476
• Monoisotopic Mass: 331.03282977
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cn1cc(c(n1)C(=O)NCCCSc1nnc(s1)C)Cl
• InChI: InChI=1S/C11H14ClN5OS2/c1-7-14-15-11(20-7)19-5-3-4-13-10(18)9-8(12)6-17(2)16-9/h6H,3-5H2,1-2H3,(H,13,18)
• InChIKey: RFJBSHWGETWUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-chloro-1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazole-3-carboxamide
• Synonyms: 4-chloro-1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.396945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4337946
• LogD (pH = 7.4): 1.4337591
• Log P: 1.4337978
• Molar Refractivity: 94.377 cm^3
• Polarizability: 30.694696 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.33
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6