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

• ChemBase ID: 479381
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: c1(nn(cc1)CC)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C14H15N5O2/c1-3-19-7-6-12(15-19)14(20)18(2)9-10-4-5-11-13(8-10)17-21-16-11/h4-8H,3,9H2,1-2H3
• InChIKey: VNDGWCCEENQGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5162511
• LogD (pH = 7.4): 1.5162524
• Log P: 1.5162524
• Molar Refractivity: 88.8992 cm^3
• Polarizability: 29.513523 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.04
• LOG S: -2.56
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4