(2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1
Thuốc Gốc
Small Molecule
CTHH: C17H17F6N5O
PTK: 421.3402
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
421.3402
Monoisotopic mass
421.133729421
InChI
InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1
InChI Key
InChIKey=FDEXEPZGMKFCTG-PSASIEDQSA-N
IUPAC Name
(3R)-3-amino-1-[(4R)-4-methyl-2-(trifluoromethyl)-4H,5H,6H,7H-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
Traditional IUPAC Name
(3R)-3-amino-1-[(4R)-4-methyl-2-(trifluoromethyl)-4H,6H,7H-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES
[H][C@](N)(CC(=O)N1CCN2N=C(N=C2[C@@]1([H])C)C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1
Độ hòa tan
2.79e-02 g/l
logP
2.8
logS
-4.2
pKa (Strongest Basic)
8.78
PSA
77.04 Å2
Refractivity
102.18 m3·mol-1
Polarizability
34.86 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
1
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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