S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE
Thuốc Gốc
Small Molecule
CTHH: C16H8F3N3O2S
PTK: 363.314
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
363.314
Monoisotopic mass
363.02893182
InChI
InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)
InChI Key
InChIKey=VNGWUVBXUIDQTK-UHFFFAOYSA-N
IUPAC Name
[5-(2-phenylethynyl)furan-2-yl]({[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl})methanone
Traditional IUPAC Name
[5-(2-phenylethynyl)furan-2-yl]({[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl})methanone
SMILES
FC(F)(F)C1=NN=C(N1)SC(=O)C1=CC=C(O1)C#CC1=CC=CC=C1
Độ hòa tan
2.48e-02 g/l
logP
4.07
logS
-4.2
pKa (strongest acidic)
4.84
pKa (Strongest Basic)
-0.46
PSA
71.78 Å2
Refractivity
82.5 m3·mol-1
Polarizability
33.5 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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