4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE
Thuốc Gốc
Small Molecule
CTHH: C18H17ClN4O3S2
PTK: 436.936
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
436.936
Monoisotopic mass
436.043059517
InChI
InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+
InChI Key
InChIKey=PLWVUIRWJVKSSD-XBXARRHUSA-N
IUPAC Name
4-{[(E)-2-(5-chlorothiophen-2-yl)ethene]sulfonyl}-1-{1H-pyrrolo[3,2-c]pyridin-2-ylmethyl}piperazin-2-one
Traditional IUPAC Name
4-[(E)-2-(5-chlorothiophen-2-yl)ethenesulfonyl]-1-{1H-pyrrolo[3,2-c]pyridin-2-ylmethyl}piperazin-2-one
SMILES
ClC1=CC=C(S1)\C=C\S(=O)(=O)N1CCN(CC2=CC3=C(N2)C=CN=C3)C(=O)C1
Độ hòa tan
2.67e-02 g/l
logP
1.4
logS
-4.2
pKa (strongest acidic)
13.9
pKa (Strongest Basic)
8.33
PSA
86.37 Å2
Refractivity
107.79 m3·mol-1
Polarizability
43.41 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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