5-(1-benzyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 581845
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c1(c2c(nc[nH]2)C(=O)O)nc(nn1Cc1ccccc1)C1CC1
• Canonical SMILES: OC(=O)c1nc[nH]c1c1nc(nn1Cc1ccccc1)C1CC1
• InChI: InChI=1S/C16H15N5O2/c22-16(23)13-12(17-9-18-13)15-19-14(11-6-7-11)20-21(15)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,17,18)(H,22,23)
• InChIKey: FYBXSKDUBJQTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-1H-imidazole-4-carboxylic acid
• Synonyms: 5-(1-benzyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9072084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.062374145
• LogD (pH = 7.4): -1.1515472
• Log P: 1.2670865
• Molar Refractivity: 105.5898 cm^3
• Polarizability: 31.773493 Å^3
• Polar Surface Area: 96.69 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: 2.21
• LOG S: -3.34
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5