N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetamide

• ChemBase ID: 504280
• Molecular Formular: C19H30N6O
• Molecular Mass: 358.4811
• Monoisotopic Mass: 358.24810961
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C19H30N6O/c1-4-25-16(3)19(15(2)22-25)21-18(26)14-23-11-6-5-8-17(23)9-13-24-12-7-10-20-24/h7,10,12,17H,4-6,8-9,11,13-14H2,1-3H3,(H,21,26)
• InChIKey: DKEZEZABYDUBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}acetamide
• Synonyms: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.426835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6618057
• LogD (pH = 7.4): 1.0099891
• Log P: 1.4177281
• Molar Refractivity: 127.4132 cm^3
• Polarizability: 39.16021 Å^3
• Polar Surface Area: 67.98 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: 1.27
• LOG S: -2.9
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7