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

• ChemBase ID: 535956
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c1(C(=O)N(Cc2cc3c(non3)cc2)C)cn(nc1)C(C)C
• Canonical SMILES: CN(C(=O)c1cnn(c1)C(C)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C15H17N5O2/c1-10(2)20-9-12(7-16-20)15(21)19(3)8-11-4-5-13-14(6-11)18-22-17-13/h4-7,9-10H,8H2,1-3H3
• InChIKey: LGYKWWMYNYGYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-isopropyl-N-methylpyrazole-4-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-isopropyl-N-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.546965
• LogD (pH = 7.4): 1.5469769
• Log P: 1.546977
• Molar Refractivity: 93.69 cm^3
• Polarizability: 31.345997 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: 0.93
• LOG S: -2.18
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4