1-{[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 633108
• Molecular Formular: C20H22N6O3
• Molecular Mass: 394.42708
• Monoisotopic Mass: 394.17533859
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C20H22N6O3/c1-13-17(22-18(21-13)15-7-3-2-4-8-15)19(27)25-9-5-6-14(10-25)11-26-12-16(20(28)29)23-24-26/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,21,22)(H,28,29)
• InChIKey: ZHZOYVSYBISTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9359493
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.25215098
• LogD (pH = 7.4): -1.3025072
• Log P: 1.2051646
• Molar Refractivity: 128.1487 cm^3
• Polarizability: 40.240475 Å^3
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.8
• LOG S: -3.61
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 5