(1s,4s)-4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-amido]cyclohexane-1-carboxylic acid

• ChemBase ID: 839270
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H]1CC[C@@H](CC1)C(=O)O)CC(C)C
• InChI: InChI=1S/C17H27N3O3/c1-4-20-15(10-14(19-20)9-11(2)3)16(21)18-13-7-5-12(6-8-13)17(22)23/h10-13H,4-9H2,1-3H3,(H,18,21)(H,22,23)/t12-,13+
• InChIKey: LWRUCBQIXMSZEY-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-amido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1s,4s)-4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-amido]cyclohexane-1-carboxylic acid
• Synonyms: cis-4-{[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]amino}cyclohexanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.746565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57389206
• LogD (pH = 7.4): -0.95271695
• Log P: 2.2350218
• Molar Refractivity: 99.1847 cm^3
• Polarizability: 33.576183 Å^3
• Polar Surface Area: 84.22 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: 1.8
• LOG S: -3.08
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6