1-benzyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 700554
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)cn(nc1)Cc1ccccc1
• Canonical SMILES: OCCN(C(=O)c1cnn(c1)Cc1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C18H21N5O2/c1-21-8-7-19-17(21)14-22(9-10-24)18(25)16-11-20-23(13-16)12-15-5-3-2-4-6-15/h2-8,11,13,24H,9-10,12,14H2,1H3
• InChIKey: FDTBBBNWSHMDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08774334
• LogD (pH = 7.4): 0.61865574
• Log P: 0.636315
• Molar Refractivity: 106.5292 cm^3
• Polarizability: 35.65522 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -2.88
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7