1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA
Thuốc Gốc
Small Molecule
CTHH: C18H17BrFN3O3
PTK: 422.248
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
422.248
Monoisotopic mass
421.043732277
InChI
InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1
InChI Key
InChIKey=VRAJWAGCJIXJHQ-YPMHNXCESA-N
IUPAC Name
1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
Traditional IUPAC Name
1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea
SMILES
[H][C@@]1(C[C@@]1([H])C1=C(F)C=CC(C(=O)CC)=C1O)NC(=O)NC1=NC=C(Br)C=C1
Độ hòa tan
2.94e-02 g/l
logP
3.96
logS
-4.2
pKa (strongest acidic)
8.94
pKa (Strongest Basic)
2.13
PSA
91.32 Å2
Refractivity
99.28 m3·mol-1
Polarizability
37 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
3
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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