2-{3-[3-(3-cyanopyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 577145
• Molecular Formular: C20H15N7OS
• Molecular Mass: 401.4444
• Monoisotopic Mass: 401.10587914
• SMILES: n1(nc(cc1)c1cc(c2c(C#N)nccn2)ccc1)C(C(=O)Nc1nccs1)C
• Canonical SMILES: N#Cc1nccnc1c1cccc(c1)c1ccn(n1)C(C(=O)Nc1nccs1)C
• InChI: InChI=1S/C20H15N7OS/c1-13(19(28)25-20-24-8-10-29-20)27-9-5-16(26-27)14-3-2-4-15(11-14)18-17(12-21)22-6-7-23-18/h2-11,13H,1H3,(H,24,25,28)
• InChIKey: MLJMQDWPEUMEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(3-cyanopyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-{3-[3-(3-cyanopyrazin-2-yl)phenyl]pyrazol-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-{3-[3-(3-cyano-2-pyrazinyl)phenyl]-1H-pyrazol-1-yl}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.524887
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0978608
• LogD (pH = 7.4): 3.0976408
• Log P: 3.0979512
• Molar Refractivity: 119.0631 cm^3
• Polarizability: 43.183487 Å^3
• Polar Surface Area: 109.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -4.29
• Polar Surface Area: 109.38 Å^2
• Rotatable Bonds: 5