3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID
Thuốc Gốc
Small Molecule
CTHH: C19H12F3N3O3S
PTK: 419.377
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
419.377
Monoisotopic mass
419.05514657
InChI
InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
InChI Key
InChIKey=BCSVCWVQNOXFGL-UHFFFAOYSA-N
IUPAC Name
2-(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid
Traditional IUPAC Name
zopolrestat
SMILES
OC(=O)CC1=NN(CC2=NC3=C(S2)C=CC(=C3)C(F)(F)F)C(=O)C2=C1C=CC=C2
Độ hòa tan
1.17e-03 g/l
logP
3.63
logS
-5.5
pKa (strongest acidic)
3.97
pKa (Strongest Basic)
2.31
PSA
82.86 Å2
Refractivity
98.22 m3·mol-1
Polarizability
37.59 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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