N-(1-methyl-1H-pyrazol-4-yl)-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)benzamide

• ChemBase ID: 592556
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(cn(nc1)C)NC(=O)c1cc(CN(CCc2ncccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)Nc1cnn(c1)C)CCc1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-24(11-9-18-8-3-4-10-21-18)14-16-6-5-7-17(12-16)20(26)23-19-13-22-25(2)15-19/h3-8,10,12-13,15H,9,11,14H2,1-2H3,(H,23,26)
• InChIKey: LEFVRUGYUUBIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-4-yl)-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• IUPAC Traditional name: 3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-N-(1-methylpyrazol-4-yl)benzamide
• Synonyms: N-(1-methyl-1H-pyrazol-4-yl)-3-{[methyl(2-pyridin-2-ylethyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.439476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50970054
• LogD (pH = 7.4): 1.2653416
• Log P: 2.2596729
• Molar Refractivity: 115.6705 cm^3
• Polarizability: 39.014862 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -1.63
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7