5-[cyclohexyl(pyridin-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 720233
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N(C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C17H20N4O3/c22-16(14-15(17(23)24)20-11-19-14)21(13-6-2-1-3-7-13)10-12-5-4-8-18-9-12/h4-5,8-9,11,13H,1-3,6-7,10H2,(H,19,20)(H,23,24)
• InChIKey: SAJSFULIUBUODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[cyclohexyl(pyridin-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[cyclohexyl(pyridin-3-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[cyclohexyl(pyridin-3-ylmethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.32317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16387382
• LogD (pH = 7.4): -1.5549266
• Log P: 0.34573236
• Molar Refractivity: 88.1162 cm^3
• Polarizability: 33.226334 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -1.5
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5