3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile
Thuốc Gốc
Small Molecule
CTHH: C19H10BrClFN5O
PTK: 458.671
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
458.671
Monoisotopic mass
456.974128526
InChI
InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
InChI Key
InChIKey=OHQMEDBYNUAVNE-UHFFFAOYSA-N
IUPAC Name
3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-chlorobenzonitrile
Traditional IUPAC Name
3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-chlorobenzonitrile
SMILES
FC1=C(CC2=NNC3=NN=CC=C23)C=CC(Br)=C1OC1=CC(=CC(Cl)=C1)C#N
Độ hòa tan
3.90e-03 g/l
logP
4.3
logS
-5.1
pKa (strongest acidic)
10.21
pKa (Strongest Basic)
1.89
PSA
87.48 Å2
Refractivity
107.65 m3·mol-1
Polarizability
38.93 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
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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