N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
Thuốc Gốc
Small Molecule
CTHH: C17H14ClF2N3O3S
PTK: 413.826
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
413.826
Monoisotopic mass
413.041246136
InChI
InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
InChI Key
InChIKey=YZDJQTHVDDOVHR-UHFFFAOYSA-N
IUPAC Name
N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
Traditional IUPAC Name
N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
SMILES
CCCS(=O)(=O)NC1=C(F)C(C(=O)C2=CNC3=NC=C(Cl)C=C23)=C(F)C=C1
Độ hòa tan
4.22e-03 g/l
logP
2.98
logS
-5
pKa (strongest acidic)
7.17
pKa (Strongest Basic)
1.65
PSA
91.92 Å2
Refractivity
96.83 m3·mol-1
Polarizability
38.45 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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