4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carb
Thuốc Gốc
Small Molecule
CTHH: C21H15ClF3N5O2
PTK: 461.824
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
461.824
Monoisotopic mass
461.086637071
InChI
InChI=1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)
InChI Key
InChIKey=ZJLSMLDOCGOURY-UHFFFAOYSA-N
IUPAC Name
4-[(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-6-yl)oxy]-N-methylpyridine-2-carboxamide
Traditional IUPAC Name
4-[(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-3H-1,3-benzodiazol-5-yl)oxy]-N-methylpyridine-2-carboxamide
SMILES
CNC(=O)C1=NC=CC(OC2=CC3=C(C=C2)N=C(NC2=CC(=C(Cl)C=C2)C(F)(F)F)N3)=C1
Độ hòa tan
3.48e-03 g/l
logP
4.61
logS
-5.1
pKa (strongest acidic)
11.64
pKa (Strongest Basic)
6.56
PSA
91.93 Å2
Refractivity
111.39 m3·mol-1
Polarizability
42.77 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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