N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 537439
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1[nH][nH]c(=O)c1)CCc1ccccn1
• InChI: InChI=1S/C18H20N6O2/c1-24(10-7-14-6-2-3-8-19-14)17-13(5-4-9-20-17)12-21-18(26)15-11-16(25)23-22-15/h2-6,8-9,11H,7,10,12H2,1H3,(H,21,26)(H2,22,23,25)
• InChIKey: AFGIGIOEWUCSBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
• Synonyms: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.8098392
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2613506
• LogD (pH = 7.4): -0.9587423
• Log P: -1.0779438
• Molar Refractivity: 109.4965 cm^3
• Polarizability: 36.5232 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.18
• LOG S: -1.93
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 7