5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 507039
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)NCCn1cnnc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)NCCn1cnnc1
• InChI: InChI=1S/C18H20N8O/c1-12-5-15-17(6-13(12)2)26(9-20-15)8-14-7-16(24-23-14)18(27)19-3-4-25-10-21-22-11-25/h5-7,9-11H,3-4,8H2,1-2H3,(H,19,27)(H,23,24)
• InChIKey: ANEZLXJQOTZQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(1,2,4-triazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.623729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27766
• LogD (pH = 7.4): 0.8182205
• Log P: 0.865323
• Molar Refractivity: 103.8849 cm^3
• Polarizability: 38.39323 Å^3
• Polar Surface Area: 106.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -2.83
• Polar Surface Area: 106.31 Å^2
• Rotatable Bonds: 6