4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid
Thuốc Gốc
Small Molecule
CTHH: C19H16N2O6
PTK: 368.3401
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
368.3401
Monoisotopic mass
368.100836254
InChI
InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)
InChI Key
InChIKey=LCTWZJKHOGKNMX-UHFFFAOYSA-N
IUPAC Name
4-(2H-1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
Traditional IUPAC Name
4-(2H-1,3-benzodioxol-5-yl)-5-(5-ethyl-2,4-dihydroxyphenyl)-2H-pyrazole-3-carboxylic acid
SMILES
CCC1=C(O)C=C(O)C(=C1)C1=NNC(C(O)=O)=C1C1=CC=C2OCOC2=C1
Độ hòa tan
1.60e-01 g/l
logP
3.51
logS
-3.4
pKa (strongest acidic)
3.47
pKa (Strongest Basic)
0.28
PSA
124.9 Å2
Refractivity
96.15 m3·mol-1
Polarizability
36.38 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
7
H Bond Donor Count
4
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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