N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 420303
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1ccc2c(c1)non2)C
• InChI: InChI=1S/C15H17N5O2/c1-3-6-20-9-12(10(2)17-20)15(21)16-8-11-4-5-13-14(7-11)19-22-18-13/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,21)
• InChIKey: LDCPJYAJYKIMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.425741
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5604831
• LogD (pH = 7.4): 1.5606165
• Log P: 1.5606185
• Molar Refractivity: 93.49 cm^3
• Polarizability: 31.26781 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -3.36
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 5