1-tert-butyl-N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 531248
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)C1CN(C(=O)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H23ClN4O2/c1-18(2,3)23-10-11(8-15(23)24)17(25)20-9-13-16-12(19)6-5-7-14(16)22(4)21-13/h5-7,11H,8-10H2,1-4H3,(H,20,25)
• InChIKey: CVGGGYKGAXDNSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[(4-chloro-1-methylindazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.515063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3501364
• LogD (pH = 7.4): 1.3501391
• Log P: 1.3501395
• Molar Refractivity: 107.8913 cm^3
• Polarizability: 38.38861 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.13
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4