6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
Thuốc Gốc
Small Molecule
CTHH: C17H14FN3OS
PTK: 327.376
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
327.376
Monoisotopic mass
327.08416098
InChI
InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3
InChI Key
InChIKey=IEWYEWDDQWYJLU-UHFFFAOYSA-N
IUPAC Name
10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one
Traditional IUPAC Name
10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILES
CN1C2=C(SC(C)=C2)C2=C1C(=O)N(CC1=CC=CC=C1F)N=C2
Độ hòa tan
5.28e-02 g/l
logP
3.86
logS
-3.8
pKa (Strongest Basic)
-2.5
PSA
37.6 Å2
Refractivity
89.71 m3·mol-1
Polarizability
33.64 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
2
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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