6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
Thuốc Gốc
Small Molecule
CTHH: C18H13N7S
PTK: 359.408
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
359.408
Monoisotopic mass
359.095314141
InChI
InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
InChI Key
InChIKey=BCZUAADEACICHN-UHFFFAOYSA-N
IUPAC Name
6-{[6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
Traditional IUPAC Name
6-{[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
SMILES
CN1C=C(C=N1)C1=NN2C(SC3=CC=C4N=CC=CC4=C3)=NN=C2C=C1
Độ hòa tan
1.77e-02 g/l
logP
3.18
logS
-4.3
pKa (Strongest Basic)
4.26
PSA
73.79 Å2
Refractivity
123.74 m3·mol-1
Polarizability
36.59 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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