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

• ChemBase ID: 575907
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)C)CC)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• InChI: InChI=1S/C19H25N5O/c1-4-11-24-17(8-10-20-24)19(25)23(5-2)12-9-18-21-15-7-6-14(3)13-16(15)22-18/h6-8,10,13H,4-5,9,11-12H2,1-3H3,(H,21,22)
• InChIKey: XNVOPEGDJKJSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2495482
• LogD (pH = 7.4): 2.6794038
• Log P: 2.6895697
• Molar Refractivity: 110.3226 cm^3
• Polarizability: 38.460148 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -3.91
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 7