N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 547310
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H17N5OS/c1-9(2)12-7-14(20(3)17-12)15(21)16-8-10-4-5-11-13(6-10)19-22-18-11/h4-7,9H,8H2,1-3H3,(H,16,21)
• InChIKey: ISMPEMLICWLUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-isopropyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6383414
• LogD (pH = 7.4): 2.6384168
• Log P: 2.6384177
• Molar Refractivity: 97.7019 cm^3
• Polarizability: 33.08573 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.04
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4