(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIA
Thuốc Gốc
Small Molecule
CTHH: C18H15FN6O2S
PTK: 398.414
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H15FN6O2S
Phân tử khối
398.414
Monoisotopic mass
398.096122649
InChI
InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1
InChI Key
InChIKey=BKZOQCGDCHOGOQ-MZLJFPOFSA-N
IUPAC Name
(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-4,5-dihydro-1,3-thiazol-4-one
Traditional IUPAC Name
(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4-one
SMILES
[H][C@@](NC1=NC(=O)\C(S1)=C\C1=CC=C(CC)O1)(C1=NN=NN1)C1=CC=C(F)C=C1
Độ hòa tan
1.14e-01 g/l
logP
2.66
logS
-3.5
pKa (strongest acidic)
3.94
pKa (Strongest Basic)
-0.63
PSA
109.06 Å2
Refractivity
105.81 m3·mol-1
Polarizability
38.64 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
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