N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 385960
• Molecular Formular: C17H20ClN5O
• Molecular Mass: 345.8266
• Monoisotopic Mass: 345.13563797
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nc2c([nH]1)cc(cc2)Cl)C(C)C
• InChI: InChI=1S/C17H20ClN5O/c1-4-23-15(8-13(22-23)10(2)3)17(24)19-9-16-20-12-6-5-11(18)7-14(12)21-16/h5-8,10H,4,9H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: YAXIAAZONQJBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• Synonyms: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.112888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.702189
• LogD (pH = 7.4): 2.8133543
• Log P: 2.815066
• Molar Refractivity: 105.0104 cm^3
• Polarizability: 36.642513 Å^3
• Polar Surface Area: 75.6 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: 2.36
• LOG S: -3.74
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5