N-(1-methyl-1H-indazol-3-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

• ChemBase ID: 418286
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)c1cc(CN2C(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN1Cc1cccc(c1)C(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C21H24N4O/c1-15-7-6-12-25(15)14-16-8-5-9-17(13-16)21(26)22-20-18-10-3-4-11-19(18)24(2)23-20/h3-5,8-11,13,15H,6-7,12,14H2,1-2H3,(H,22,23,26)
• InChIKey: VUXZGBIXGBWHPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-indazol-3-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(1-methylindazol-3-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide
• Synonyms: N-(1-methyl-1H-indazol-3-yl)-3-[(2-methylpyrrolidin-1-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.030086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8876228
• LogD (pH = 7.4): 2.6094582
• Log P: 3.8700953
• Molar Refractivity: 117.6386 cm^3
• Polarizability: 40.89116 Å^3
• Polar Surface Area: 50.16 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: 3.47
• LOG S: -4.7
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4