4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Thuốc Gốc
Small Molecule
CTHH: C17H13F3N2O2
PTK: 334.2925
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
334.2925
Monoisotopic mass
334.092912285
InChI
InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2
InChI Key
InChIKey=ZDUDMCQPFKPISO-UHFFFAOYSA-N
IUPAC Name
4-[1-(prop-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Traditional IUPAC Name
4-[1-(prop-2-en-1-yl)-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
SMILES
OC1=CC(O)=C(C=C1)C1=NN(CC=C)C2=C1C=CC=C2C(F)(F)F
Độ hòa tan
8.29e-03 g/l
logP
4.46
logS
-4.6
pKa (strongest acidic)
8.41
pKa (Strongest Basic)
0.71
PSA
58.28 Å2
Refractivity
95.15 m3·mol-1
Polarizability
30.81 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
3
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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