5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
Thuốc Gốc
Small Molecule
CTHH: C15H13F2N7O2S2
PTK: 425.436
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
425.436
Monoisotopic mass
425.054020485
InChI
InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
InChI Key
InChIKey=ARIOBGGRZJITQX-UHFFFAOYSA-N
IUPAC Name
5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide
Traditional IUPAC Name
5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazole-1-carbothioamide
SMILES
NC1=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=NN1C(=S)NC1=C(F)C=CC=C1F
Độ hòa tan
8.75e-03 g/l
logP
2.57
logS
-4.7
pKa (strongest acidic)
8.99
pKa (Strongest Basic)
-0.5
PSA
140.95 Å2
Refractivity
106.51 m3·mol-1
Polarizability
38.86 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
6
H Bond Donor Count
4
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
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading