(5r)-6-(4-{[2-(3-Iodobenzyl)-3-Oxocyclohex-1-En-1-Yl]Amino}Phenyl)-5-Methyl-4,5-Dihydropyridazin-3(2
Thuốc Gốc
Small Molecule
CTHH: C24H24IN3O2
PTK: 513.3707
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
513.3707
Monoisotopic mass
513.091320447
InChI
InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m0/s1
InChI Key
InChIKey=QNURTFDBHAQRSI-HNNXBMFYSA-N
IUPAC Name
(5S)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
Traditional IUPAC Name
(5S)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one
SMILES
C[C@H]1CC(=O)NN=C1C1=CC=C(NC2=C(CC3=CC=CC(I)=C3)C(=O)CCC2)C=C1
Độ hòa tan
2.39e-03 g/l
logP
4.57
logS
-5.3
pKa (strongest acidic)
11.79
pKa (Strongest Basic)
5.76
PSA
70.56 Å2
Refractivity
129.94 m3·mol-1
Polarizability
48.34 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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