5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE
Thuốc Gốc
Small Molecule
CTHH: C22H20ClN3O3S
PTK: 441.931
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
441.931
Monoisotopic mass
441.091389918
InChI
InChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1
InChI Key
InChIKey=QCPYHSAHOYXXQK-DLBZAZTESA-N
IUPAC Name
5-chloro-N-[(1R,2S)-2-{[4-(2-oxo-1,2-dihydropyridin-1-yl)benzene]amido}cyclopentyl]thiophene-2-carboxamide
Traditional IUPAC Name
5-chloro-N-[(1R,2S)-2-[4-(2-oxopyridin-1-yl)benzamido]cyclopentyl]thiophene-2-carboxamide
SMILES
[H][C@]1(CCC[C@]1([H])NC(=O)C1=CC=C(C=C1)N1C=CC=CC1=O)NC(=O)C1=CC=C(Cl)S1
Độ hòa tan
9.69e-04 g/l
logP
3.5
logS
-5.7
pKa (strongest acidic)
13.7
pKa (Strongest Basic)
-0.072
PSA
78.51 Å2
Refractivity
117.1 m3·mol-1
Polarizability
45.85 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
3
H Bond Donor Count
2
Physiological Charge
0
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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