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

• ChemBase ID: 400060
• Molecular Formular: C17H20ClN5O2
• Molecular Mass: 361.826
• Monoisotopic Mass: 361.13055259
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: CCn1cc(c(n1)C(=O)N(Cc1ccccn1)C[C@@H]1CCC(=O)N1)Cl
• InChI: InChI=1S/C17H20ClN5O2/c1-2-23-11-14(18)16(21-23)17(25)22(9-12-5-3-4-8-19-12)10-13-6-7-15(24)20-13/h3-5,8,11,13H,2,6-7,9-10H2,1H3,(H,20,24)/t13-/m0/s1
• InChIKey: ZIYGOINJLWAMMQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.153669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92503464
• LogD (pH = 7.4): 0.94247866
• Log P: 0.94270664
• Molar Refractivity: 104.9072 cm^3
• Polarizability: 35.79119 Å^3
• Polar Surface Area: 80.12 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: -1.26
• LOG S: -0.77
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6