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

• ChemBase ID: 673347
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1c1ccccc1)N)Cc1snnc1C
• InChI: InChI=1S/C15H16N6OS/c1-9-11(23-20-17-9)8-21(2)15(22)13-12(14(16)19-18-13)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H3,16,18,19)
• InChIKey: KLHQIHDISMSQCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.256421
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4458375
• LogD (pH = 7.4): 1.4458768
• Log P: 1.4458833
• Molar Refractivity: 90.6213 cm^3
• Polarizability: 34.03726 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -2.0
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4