3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
Thuốc Gốc
Small Molecule
CTHH: C8H12N2O2
PTK: 168.1931
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
168.1931
Monoisotopic mass
168.089877638
InChI
InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
InChI Key
InChIKey=BCKARVLFIJPHQU-UHFFFAOYSA-N
IUPAC Name
ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
Traditional IUPAC Name
ethyl 3,5-dimethyl-2H-pyrazole-4-carboxylate
SMILES
CCOC(=O)C1=C(C)NN=C1C
Độ hòa tan
3.76e+01 g/l
logP
0.97
logS
-0.65
pKa (strongest acidic)
12.08
pKa (Strongest Basic)
2.52
PSA
54.98 Å2
Refractivity
46.26 m3·mol-1
Polarizability
17.8 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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