(2Z)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)prop-2-enehydrazide

• ChemBase ID: 313157
• Molecular Formular: C17H11F6N7O
• Molecular Mass: 443.3059592
• Monoisotopic Mass: 443.09292733
• SMILES: c1(cc(cc(c1)c1ncn(n1)/C=C\C(=O)NNc1cnccn1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(/C=C\n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NNc1cnccn1
• InChI: InChI=1S/C17H11F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h1-9H,(H,25,27)(H,28,31)/b4-1-
• InChIKey: DEVSOMFAQLZNKR-RJRFIUFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)prop-2-enehydrazide
• IUPAC Traditional name: (2Z)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)prop-2-enehydrazide
• Synonyms: KPT-330

Database IDs

• CAS Number: 1393477-72-9

CALCULATED PROPERTIES

• Acid pKa: 10.214273
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0747783
• LogD (pH = 7.4): 3.0742059
• Log P: 3.0748146
• Molar Refractivity: 120.0043 cm^3
• Polarizability: 34.64064 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: CRM1

Product Information

• Salt Data: Free Base