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

• ChemBase ID: 500911
• Molecular Formular: C14H22N6O2
• Molecular Mass: 306.36348
• Monoisotopic Mass: 306.18042397
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1[nH]nnc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nnc1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C14H22N6O2/c1-5-20-11(3)12(10(2)17-20)9-19(6-7-22-4)14(21)13-8-15-18-16-13/h8H,5-7,9H2,1-4H3,(H,15,16,18)
• InChIKey: CDOIZKUZYGOPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.125551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18418452
• LogD (pH = 7.4): -1.2252771
• Log P: -0.09235537
• Molar Refractivity: 95.901 cm^3
• Polarizability: 30.759426 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.35
• LOG S: -2.44
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 7