4-Bromo-3-(5'-Carboxy-4'-Chloro-2'-Fluorophenyl)-1-Methyl-5-Trifluoromethyl-Pyrazol
Thuốc Gốc
Small Molecule
CTHH: C12H6BrClF4N2O2
PTK: 401.539
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H6BrClF4N2O2
Phân tử khối
401.539
Monoisotopic mass
399.92373062
InChI
InChI=1S/C12H6BrClF4N2O2/c1-20-10(12(16,17)18)8(13)9(19-20)5-2-4(11(21)22)6(14)3-7(5)15/h2-3H,1H3,(H,21,22)
InChI Key
InChIKey=YNMHKERYELPEEF-UHFFFAOYSA-N
IUPAC Name
5-[4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
Traditional IUPAC Name
5-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-chloro-4-fluorobenzoic acid
SMILES
CN1N=C(C(Br)=C1C(F)(F)F)C1=CC(C(O)=O)=C(Cl)C=C1F
Độ hòa tan
1.04e-02 g/l
logP
4.41
logS
-4.6
pKa (strongest acidic)
3.11
pKa (Strongest Basic)
0.44
PSA
55.12 Å2
Refractivity
85.48 m3·mol-1
Polarizability
28.92 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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