5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazi
Thuốc Gốc
Small Molecule
CTHH: C23H24N4O5S
PTK: 468.525
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
468.525
Monoisotopic mass
468.146740588
InChI
InChI=1S/C23H24N4O5S/c1-14(2)11-12-27-23(29)19(21(28)20(25-27)15-7-5-4-6-8-15)22-24-17-10-9-16(32-3)13-18(17)33(30,31)26-22/h4-10,13-14,28H,11-12H2,1-3H3,(H,24,26)
InChI Key
InChIKey=HTTWNUWLEOXVKB-UHFFFAOYSA-N
IUPAC Name
3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenyl-2,3-dihydropyridazin-4-yl]-7-methoxy-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
Traditional IUPAC Name
3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-phenylpyridazin-4-yl]-7-methoxy-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione
SMILES
COC1=CC=C2N=C(NS(=O)(=O)C2=C1)C1=C(O)C(=NN(CCC(C)C)C1=O)C1=CC=CC=C1
Độ hòa tan
2.37e-02 g/l
logP
3.13
logS
-4.3
pKa (strongest acidic)
6.28
pKa (Strongest Basic)
-3.2
PSA
120.66 Å2
Refractivity
126.35 m3·mol-1
Polarizability
49.19 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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