N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(2H-indazol-2-yl)acetamide

• ChemBase ID: 528019
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Cn1nc2c(c1)cccc2)C
• Canonical SMILES: O=C(Cn1cc2c(n1)cccc2)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H19N5O2/c1-22-16-8-7-13(9-17(16)23(2)19(22)26)10-20-18(25)12-24-11-14-5-3-4-6-15(14)21-24/h3-9,11H,10,12H2,1-2H3,(H,20,25)
• InChIKey: ZZZPATBXVGUXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(2H-indazol-2-yl)acetamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-(indazol-2-yl)acetamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-(2H-indazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.65777
• LogD (pH = 7.4): 1.6577849
• Log P: 1.6577852
• Molar Refractivity: 108.6243 cm^3
• Polarizability: 38.079483 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -4.89
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 4