N-(1-ethyl-1H-pyrazol-5-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 629800
• Molecular Formular: C20H23N7O2
• Molecular Mass: 393.44232
• Monoisotopic Mass: 393.19132301
• SMILES: c1(c2c(C(=O)N3CCCC3)cccn2)cn(nc1)CC(=O)Nc1n(ncc1)CC
• Canonical SMILES: CCn1nccc1NC(=O)Cn1ncc(c1)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C20H23N7O2/c1-2-27-17(7-9-22-27)24-18(28)14-26-13-15(12-23-26)19-16(6-5-8-21-19)20(29)25-10-3-4-11-25/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,24,28)
• InChIKey: ZERWYRRANWFDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-pyrazol-5-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-ethylpyrazol-3-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrazol-1-yl}acetamide
• Synonyms: N-(1-ethyl-1H-pyrazol-5-yl)-2-{4-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.055644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.70591617
• LogD (pH = 7.4): 0.70653445
• Log P: 0.70654327
• Molar Refractivity: 131.2487 cm^3
• Polarizability: 41.566456 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.54
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 6