4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
Thuốc Gốc
Small Molecule
CTHH: C21H23ClN4O4S
PTK: 462.95
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
462.95
Monoisotopic mass
462.112853641
InChI
InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
InChI Key
InChIKey=BDFJIEMVNDLSTB-UHFFFAOYSA-N
IUPAC Name
4-chloro-6-(4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-1H-pyrazol-5-yl)benzene-1,3-diol
Traditional IUPAC Name
4-chloro-6-(4-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-2H-pyrazol-3-yl)benzene-1,3-diol
SMILES
CS(=O)(=O)C1=CC=C(CN2CCN(CC2)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1
Độ hòa tan
1.78e-01 g/l
logP
2.36
logS
-3.4
pKa (strongest acidic)
8.01
pKa (Strongest Basic)
5.39
PSA
109.76 Å2
Refractivity
122.62 m3·mol-1
Polarizability
46.82 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
7
H Bond Donor Count
3
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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