N-(1-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase ID: 654207
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(=O)c(c[nH]2)C)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H27N5O2/c1-13-11-21-17(14(2)19(13)26)12-24-9-6-16(7-10-24)25-18(5-8-22-25)23-20(27)15-3-4-15/h5,8,11,15-16H,3-4,6-7,9-10,12H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: IEEXVZQWTSXEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(2-{1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• Synonyms: N-(1-{1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.294877
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72810185
• LogD (pH = 7.4): 0.9134302
• Log P: 1.2733021
• Molar Refractivity: 117.3601 cm^3
• Polarizability: 39.637028 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.92
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 5