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

• ChemBase ID: 351296
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccccn1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H23N5O2/c1-2-5-13-10-16(22-21-13)18(25)23(11-14-6-3-4-9-19-14)12-15-7-8-17(24)20-15/h3-4,6,9-10,15H,2,5,7-8,11-12H2,1H3,(H,20,24)(H,21,22)/t15-/m0/s1
• InChIKey: FGBWRIJGRUBDIS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6509877
• LogD (pH = 7.4): 0.6667336
• Log P: 0.66880345
• Molar Refractivity: 94.2067 cm^3
• Polarizability: 35.66754 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.58
• LOG S: -0.35
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7