(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLU
Thuốc Gốc
Small Molecule
CTHH: C18H19F6N5
PTK: 419.3674
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
419.3674
Monoisotopic mass
419.154464863
InChI
InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1
InChI Key
InChIKey=CNKRZILQBKJWDS-WMFXKJRFSA-N
IUPAC Name
(1S,2R,5S)-5-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
Traditional IUPAC Name
(1S,2R,5S)-5-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILES
[H][C@@]1(CC[C@]([H])(C2=C(F)C=C(F)C(F)=C2)[C@@]([H])(N)C1)N1CCN2C(C1)=NN=C2C(F)(F)F
Độ hòa tan
2.74e-02 g/l
logP
2.38
logS
-4.2
pKa (Strongest Basic)
9.87
PSA
59.97 Å2
Refractivity
94.99 m3·mol-1
Polarizability
37.24 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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