2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid
Thuốc Gốc
Small Molecule
CTHH: C17H10F3N3O2S
PTK: 377.34
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
377.34
Monoisotopic mass
377.044581884
InChI
InChI=1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)
InChI Key
InChIKey=IEVFQDJUDLCOQY-UHFFFAOYSA-N
IUPAC Name
2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid
Traditional IUPAC Name
{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl}acetic acid
SMILES
OC(=O)CN1C=C(CC2=NC3=C(S2)C(F)=CC(F)=C3F)C2=CC=CN=C12
Độ hòa tan
1.73e-02 g/l
logP
2.91
logS
-4.3
pKa (strongest acidic)
3.66
pKa (Strongest Basic)
4.37
PSA
68.01 Å2
Refractivity
86.8 m3·mol-1
Polarizability
33.52 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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