(1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5
Thuốc Gốc
Small Molecule
CTHH: C19H17F6N5O
PTK: 445.3616
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
445.3616
Monoisotopic mass
445.133729421
InChI
InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1
InChI Key
InChIKey=NVVSPGQEXMJZIR-BMIGLBTASA-N
IUPAC Name
(1S,6R)-3-{[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl}-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
Traditional IUPAC Name
(1S,6R)-3-{[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl}-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine
SMILES
[H][C@]1(N)CC(=CC[C@]1([H])C1=CC(F)=C(F)C=C1F)C(=O)N1CCN2C(C1)=NN=C2C(F)(F)F
Độ hòa tan
1.41e-02 g/l
logP
1.84
logS
-4.5
pKa (Strongest Basic)
9.64
PSA
77.04 Å2
Refractivity
100.37 m3·mol-1
Polarizability
38.82 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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