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

• ChemBase ID: 842428
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-3-18-17(14-24-25-18)20(27)23-13-15-7-6-11-22-19(15)26(2)12-9-16-8-4-5-10-21-16/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: FOZQJGKDTBHQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.64412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2532287
• LogD (pH = 7.4): 2.1876001
• Log P: 2.2182395
• Molar Refractivity: 106.7696 cm^3
• Polarizability: 39.396538 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -2.48
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 8