N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 524942
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1n(c2c(c1CNC(=O)c1c(C3CNCC3)cccc1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1ccccc1C1CNCC1)nn2C
• InChI: InChI=1S/C21H24N4O/c1-14-7-8-20-18(11-14)19(24-25(20)2)13-23-21(26)17-6-4-3-5-16(17)15-9-10-22-12-15/h3-8,11,15,22H,9-10,12-13H2,1-2H3,(H,23,26)
• InChIKey: UXTKWWCTDCQLPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[(1,5-dimethylindazol-3-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.68257964
• LogD (pH = 7.4): -0.31857997
• Log P: 2.5521164
• Molar Refractivity: 115.1388 cm^3
• Polarizability: 40.5392 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -3.94
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4