N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
Thuốc Gốc
Small Molecule
CTHH: C18H18F3N5
PTK: 361.3642
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
361.3642
Monoisotopic mass
361.151430216
InChI
InChI=1S/C18H18F3N5/c19-18(20,21)13-6-4-5-12(11-13)17-24-23-16-10-9-15(25-26(16)17)22-14-7-2-1-3-8-14/h4-6,9-11,14H,1-3,7-8H2,(H,22,25)
InChI Key
InChIKey=XYYDXQCAYXOGQT-UHFFFAOYSA-N
IUPAC Name
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Traditional IUPAC Name
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILES
FC(F)(F)C1=CC=CC(=C1)C1=NN=C2C=CC(NC3CCCCC3)=NN12
Độ hòa tan
1.19e-02 g/l
logP
4.46
logS
-4.5
pKa (strongest acidic)
18.45
pKa (Strongest Basic)
1.84
PSA
55.11 Å2
Refractivity
116.59 m3·mol-1
Polarizability
35.02 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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