N-(1H-indazol-7-yl)-3-({methyl[1-methyl-1-(methylcarbamoyl)ethyl]amino}methyl)benzamide

• ChemBase ID: 420344
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c(NC(=O)c3cc(CN(C(C(=O)NC)(C)C)C)ccc3)cccc2cn[nH]1
• Canonical SMILES: CNC(=O)C(N(Cc1cccc(c1)C(=O)Nc1cccc2c1[nH]nc2)C)(C)C
• InChI: InChI=1S/C21H25N5O2/c1-21(2,20(28)22-3)26(4)13-14-7-5-8-15(11-14)19(27)24-17-10-6-9-16-12-23-25-18(16)17/h5-12H,13H2,1-4H3,(H,22,28)(H,23,25)(H,24,27)
• InChIKey: MMYBDYNVLKPHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-7-yl)-3-({methyl[1-methyl-1-(methylcarbamoyl)ethyl]amino}methyl)benzamide
• IUPAC Traditional name: N-(1H-indazol-7-yl)-3-({methyl[1-methyl-1-(methylcarbamoyl)ethyl]amino}methyl)benzamide
• Synonyms: 3-{[[1,1-dimethyl-2-(methylamino)-2-oxoethyl](methyl)amino]methyl}-N-1H-indazol-7-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.553183
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.49651217
• LogD (pH = 7.4): 2.0019329
• Log P: 2.225836
• Molar Refractivity: 112.16 cm^3
• Polarizability: 42.876266 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.86
• LOG S: -3.56
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6