1-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)-3-(4-METHYLPIPERAZIN-1-Y
Thuốc Gốc
Small Molecule
CTHH: C21H23N7O2S
PTK: 437.518
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
437.518
Monoisotopic mass
437.163393705
InChI
InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)
InChI Key
InChIKey=KRKQVGZXTNLQSV-UHFFFAOYSA-N
IUPAC Name
3-[3-(dimethyl-1,3-thiazol-5-yl)-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea
Traditional IUPAC Name
3-[3-(dimethyl-1,3-thiazol-5-yl)-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea
SMILES
CN1CCN(CC1)NC(=O)NC1=CC=CC2=C1C(=O)C1=C(NN=C21)C1=C(C)N=C(C)S1
Độ hòa tan
3.03e-02 g/l
logP
1.54
logS
-4.2
pKa (strongest acidic)
8.74
pKa (Strongest Basic)
6.63
PSA
106.25 Å2
Refractivity
120.75 m3·mol-1
Polarizability
46.71 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
6
H Bond Donor Count
3
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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