3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

• ChemBase ID: 858833
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1[nH]c(c(c1CCC(=O)NCCc1nc[nH]c1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H19N5O/c1-9-10(2)17-18-12(9)3-4-13(19)15-6-5-11-7-14-8-16-11/h7-8H,3-6H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)
• InChIKey: WGVMEGJJLASZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.099158
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.50147235
• LogD (pH = 7.4): 0.23583671
• Log P: 0.28786662
• Molar Refractivity: 73.8846 cm^3
• Polarizability: 27.501757 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.11
• LOG S: -2.32
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6