3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
Thuốc Gốc
Small Molecule
CTHH: C14H15N3O4
PTK: 289.2866
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
289.2866
Monoisotopic mass
289.106255983
InChI
InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
InChI Key
InChIKey=MSYGAHOHLUJIKV-UHFFFAOYSA-N
IUPAC Name
ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
Traditional IUPAC Name
ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate
SMILES
CCOC(=O)C1=C(C)N(N=C1C)C1=CC(=CC=C1)[N+]([O-])=O
Độ hòa tan
1.06e-01 g/l
logP
2.69
logS
-3.4
pKa (Strongest Basic)
1.99
PSA
89.94 Å2
Refractivity
78.26 m3·mol-1
Polarizability
29.69 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
4
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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