2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
Thuốc Gốc
Small Molecule
CTHH: C14H14N6OS2
PTK: 346.431
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
346.431
Monoisotopic mass
346.06705048
InChI
InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)
InChI Key
InChIKey=JEBOJMQHVUEKBE-UHFFFAOYSA-N
IUPAC Name
2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
Traditional IUPAC Name
2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILES
CN1C=NN=C1SC1=CC=C(N)C(=C1)C(=O)NC1=NC(C)=CS1
Độ hòa tan
1.72e-01 g/l
logP
2.38
logS
-3.3
pKa (strongest acidic)
9.57
pKa (Strongest Basic)
1.98
PSA
98.72 Å2
Refractivity
95.79 m3·mol-1
Polarizability
35.06 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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