2-[4-(4-Hydroxy-3-Isopropyl-Phenoxy)-3,5-Dimethyl-Phenyl]-2h-[1,2,4]Triazine-3,5-Dione
Thuốc Gốc
Small Molecule
CTHH: C20H21N3O4
PTK: 367.3984
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
367.3984
Monoisotopic mass
367.153206175
InChI
InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)
InChI Key
InChIKey=RXQAVKWRCZYGMV-UHFFFAOYSA-N
IUPAC Name
2-{4-[4-hydroxy-3-(propan-2-yl)phenoxy]-3,5-dimethylphenyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
Traditional IUPAC Name
2-[4-(4-hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl]-4H-1,2,4-triazine-3,5-dione
SMILES
CC(C)C1=CC(OC2=C(C)C=C(C=C2C)N2N=CC(=O)NC2=O)=CC=C1O
Độ hòa tan
1.01e-02 g/l
logP
4.52
logS
-4.6
pKa (strongest acidic)
7.33
pKa (Strongest Basic)
-5.7
PSA
91.23 Å2
Refractivity
101.19 m3·mol-1
Polarizability
38.56 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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