3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile
Thuốc Gốc
Small Molecule
CTHH: C20H14BrN5O
PTK: 420.262
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
420.262
Monoisotopic mass
419.038172742
InChI
InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)
InChI Key
InChIKey=YYGZQXRLQMFHDH-UHFFFAOYSA-N
IUPAC Name
3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-methylbenzonitrile
Traditional IUPAC Name
3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-methylbenzonitrile
SMILES
CC1=CC(=CC(OC2=C(Br)C=C(CC3=NNC4=NN=CC=C34)C=C2)=C1)C#N
Độ hòa tan
6.66e-03 g/l
logP
4.07
logS
-4.8
pKa (strongest acidic)
10.27
pKa (Strongest Basic)
1.91
PSA
87.48 Å2
Refractivity
107.67 m3·mol-1
Polarizability
38.07 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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