ethyl 1-{[(1-benzyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-imidazole-2-carboxylate

• ChemBase ID: 370832
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(n(ncc1)Cc1ccccc1)NC(=O)Cn1c(ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CC(=O)Nc1ccnn1Cc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-2-26-18(25)17-19-10-11-22(17)13-16(24)21-15-8-9-20-23(15)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,24)
• InChIKey: IZYIVUYZZNYLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[(1-benzyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 1-{[(2-benzylpyrazol-3-yl)carbamoyl]methyl}imidazole-2-carboxylate
• Synonyms: ethyl 1-{2-[(1-benzyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}-1H-imidazole-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.057831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7684959
• LogD (pH = 7.4): 1.7701688
• Log P: 1.7701911
• Molar Refractivity: 107.2918 cm^3
• Polarizability: 36.091545 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.84
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 8