N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE
Thuốc Gốc
Small Molecule
CTHH: C23H27N5O3S
PTK: 453.557
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
453.557
Monoisotopic mass
453.183460445
InChI
InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)
InChI Key
InChIKey=ZXYIRNXOAJYLCU-UHFFFAOYSA-N
IUPAC Name
N-[5-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide
Traditional IUPAC Name
N-[5-(1,1-dioxo-1$l^{6},2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide
SMILES
O=C(CC1=CC=C(C=C1)N1CCCCC1)NC1=NNC2=C1C=C(C=C2)N1CCCS1(=O)=O
Độ hòa tan
9.87e-02 g/l
logP
2.56
logS
-3.7
pKa (strongest acidic)
11.5
pKa (Strongest Basic)
5.43
PSA
98.4 Å2
Refractivity
127.14 m3·mol-1
Polarizability
47.95 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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