4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL
Thuốc Gốc
Small Molecule
CTHH: C20H20N2O4
PTK: 352.3838
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
352.3838
Monoisotopic mass
352.142307138
InChI
InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
InChI Key
InChIKey=OWPMENVYXDJDOW-UHFFFAOYSA-N
IUPAC Name
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
Traditional IUPAC Name
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol
SMILES
CCC1=C(O)C=C(O)C(=C1)C1=C(C(C)=NN1)C1=CC=C2OCCOC2=C1
Độ hòa tan
1.04e-01 g/l
logP
3.49
logS
-3.5
pKa (strongest acidic)
9.21
pKa (Strongest Basic)
2.57
PSA
87.6 Å2
Refractivity
99.05 m3·mol-1
Polarizability
37.36 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
5
H Bond Donor Count
3
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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