N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 768254
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)C(n1cccn1)CC)Cc1nccn1C
• InChI: InChI=1S/C14H21N5O2/c1-3-12(19-7-4-5-16-19)14(21)18(9-10-20)11-13-15-6-8-17(13)2/h4-8,12,20H,3,9-11H2,1-2H3
• InChIKey: UVSNQCUKEHIKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72526467
• LogD (pH = 7.4): -0.1941408
• Log P: -0.17647107
• Molar Refractivity: 89.7629 cm^3
• Polarizability: 30.058418 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: 0.31
• LOG S: -2.9
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 7