2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2YL)-UREIDO]-N-METHYL-3-PENTAFLUOROPHENYL-PROPIONAMIDE
Thuốc Gốc
Small Molecule
CTHH: C13H10F5N5O2S2
PTK: 427.373
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
427.373
Monoisotopic mass
427.019606994
InChI
InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
InChI Key
InChIKey=HZAXNPDJVFUGDS-BYPYZUCNSA-N
IUPAC Name
(2S)-N-methyl-3-(pentafluorophenyl)-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide
Traditional IUPAC Name
(2S)-N-methyl-3-(pentafluorophenyl)-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide
SMILES
[H][C@@](CC1=C(F)C(F)=C(F)C(F)=C1F)(NC(=O)NC1=NN=C(S)S1)C(=O)NC
Độ hòa tan
1.26e-02 g/l
logP
2.17
logS
-4.5
pKa (strongest acidic)
6.45
pKa (Strongest Basic)
-1.4
PSA
96.01 Å2
Refractivity
89.78 m3·mol-1
Polarizability
34.27 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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