3-ethyl-4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 388241
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(C(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H23N5O2/c1-3-15-12(2)17(22-21-15)18(25)23(10-13-5-4-8-19-9-13)11-14-6-7-16(24)20-14/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3,(H,20,24)(H,21,22)/t14-/m0/s1
• InChIKey: MFGHNRHSHMDSSO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-ethyl-4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-ethyl-4-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.682343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58380955
• LogD (pH = 7.4): 0.6551513
• Log P: 0.65618426
• Molar Refractivity: 95.1691 cm^3
• Polarizability: 35.591785 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.65
• LOG S: -0.29
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6