3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfan
Thuốc Gốc
Small Molecule
CTHH: C19H15FN6OS3
PTK: 458.555
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
458.555
Monoisotopic mass
458.045349407
InChI
InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)
InChI Key
InChIKey=SJTQKYKXCYVFHX-UHFFFAOYSA-N
IUPAC Name
3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
Traditional IUPAC Name
3-[(4-fluorophenyl)sulfanyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-2-carboxamide
SMILES
CN1C=NN=C1SC1=NC(C(=O)NC2=NC(C)=CS2)=C(SC2=CC=C(F)C=C2)C=C1
Độ hòa tan
2.19e-02 g/l
logP
4.65
logS
-4.3
pKa (strongest acidic)
8.2
pKa (Strongest Basic)
1.73
PSA
85.59 Å2
Refractivity
121.77 m3·mol-1
Polarizability
45.44 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
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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