N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 682583
• Molecular Formular: C11H16N6O
• Molecular Mass: 248.28434
• Monoisotopic Mass: 248.13855916
• SMILES: c1(C(=O)N(CCc2c([nH]nc2C)C)C)[nH]nnc1
• Canonical SMILES: CN(C(=O)c1[nH]nnc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H16N6O/c1-7-9(8(2)14-13-7)4-5-17(3)11(18)10-6-12-16-15-10/h6H,4-5H2,1-3H3,(H,13,14)(H,12,15,16)
• InChIKey: BHNVRNHCXIYNCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1369653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.32843536
• LogD (pH = 7.4): -1.3630786
• Log P: -0.23720267
• Molar Refractivity: 69.6479 cm^3
• Polarizability: 24.617035 Å^3
• Polar Surface Area: 90.56 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: -0.34
• LOG S: -2.03
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 4