5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 692692
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C17H20N6O/c1-12-7-13(2)23(21-12)11-15-8-16(20-19-15)17(24)22(3)10-14-5-4-6-18-9-14/h4-9H,10-11H2,1-3H3,(H,19,20)
• InChIKey: WNIQLXOWSBWZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-(3-pyridinylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.122094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7962718
• LogD (pH = 7.4): 0.8623379
• Log P: 0.871339
• Molar Refractivity: 103.8356 cm^3
• Polarizability: 34.053795 Å^3
• Polar Surface Area: 79.7 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: 0.46
• LOG S: -4.05
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5