N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide

• ChemBase ID: 701551
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(NC(=O)c2ccc(CN(C(c3ncccc3)C)C)cc2)c(cnn1C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc(cc1)C(=O)Nc1c(C)cnn1C
• InChI: InChI=1S/C21H25N5O/c1-15-13-23-26(4)20(15)24-21(27)18-10-8-17(9-11-18)14-25(3)16(2)19-7-5-6-12-22-19/h5-13,16H,14H2,1-4H3,(H,24,27)
• InChIKey: CHYJBEYQADVUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• IUPAC Traditional name: N-(2,4-dimethylpyrazol-3-yl)-4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• Synonyms: N-(1,4-dimethyl-1H-pyrazol-5-yl)-4-{[methyl(1-pyridin-2-ylethyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4811089
• LogD (pH = 7.4): 2.9770765
• Log P: 3.1941366
• Molar Refractivity: 119.7595 cm^3
• Polarizability: 40.855145 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -1.58
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6