N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 419005
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)c1c[nH]nc1)CC
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C16H19N5O/c1-3-21(16(22)12-9-17-18-10-12)7-6-15-19-13-5-4-11(2)8-14(13)20-15/h4-5,8-10H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: SZHHEABSEHSWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• Synonyms: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.969675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.326521
• LogD (pH = 7.4): 1.7552457
• Log P: 1.7665621
• Molar Refractivity: 85.9565 cm^3
• Polarizability: 33.010803 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -2.67
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5