4-(2-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}ethyl)benzoic acid

• ChemBase ID: 632319
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCc1ccc(C(=O)O)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1ccc(cc1)C(=O)O)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-4-21-16(11-15(20-21)12(2)3)17(22)19-10-9-13-5-7-14(8-6-13)18(23)24/h5-8,11-12H,4,9-10H2,1-3H3,(H,19,22)(H,23,24)
• InChIKey: OGJQSANBKTXYQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}ethyl)benzoic acid
• IUPAC Traditional name: 4-{2-[(2-ethyl-5-isopropylpyrazol-3-yl)formamido]ethyl}benzoic acid
• Synonyms: 4-(2-{[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]amino}ethyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3533199
• LogD (pH = 7.4): -0.32102358
• Log P: 2.7978408
• Molar Refractivity: 103.9793 cm^3
• Polarizability: 34.640594 Å^3
• Polar Surface Area: 84.22 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: 2.17
• LOG S: -3.46
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7