2-{5-[1-(4-phenyl-1H-imidazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase ID: 461846
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-17(27)11-15-10-16(24-23-15)13-6-8-25(9-7-13)20(28)19-18(21-12-22-19)14-4-2-1-3-5-14/h1-5,10,12-13H,6-9,11H2,(H,21,22)(H,23,24)(H,26,27)
• InChIKey: DFWKIXLQJZONCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(4-phenyl-1H-imidazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC Traditional name: {5-[1-(5-phenyl-3H-imidazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• Synonyms: (5-{1-[(4-phenyl-1H-imidazol-5-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8568585
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.10333256
• LogD (pH = 7.4): -1.5580187
• Log P: 0.9039016
• Molar Refractivity: 103.8894 cm^3
• Polarizability: 40.014465 Å^3
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.32
• LOG S: -3.09
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 5