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

• ChemBase ID: 636722
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C21H27N5O2/c27-19-10-9-17(24-19)14-26(13-16-8-4-5-11-22-16)21(28)18-12-23-25-20(18)15-6-2-1-3-7-15/h4-5,8,11-12,15,17H,1-3,6-7,9-10,13-14H2,(H,23,25)(H,24,27)/t17-/m0/s1
• InChIKey: LXWDGSXTMLMYQO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.156235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6994166
• LogD (pH = 7.4): 1.7168957
• Log P: 1.7172
• Molar Refractivity: 106.3035 cm^3
• Polarizability: 40.4539 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: 0.04
• LOG S: -2.02
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6