N-[(3z)-5-Tert-Butyl-2-Phenyl-1,2-Dihydro-3h-Pyrazol-3-Ylidene]-N'-(4-Chlorophenyl)Urea
Thuốc Gốc
Small Molecule
CTHH: C20H21ClN4O
PTK: 368.86
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
368.86
Monoisotopic mass
368.140389021
InChI
InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13,24H,1-3H3,(H,22,26)/b23-18+
InChI Key
InChIKey=PEGHHVFLTANTIZ-PTGBLXJZSA-N
IUPAC Name
3-[(3E)-5-tert-butyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-ylidene]-1-(4-chlorophenyl)urea
Traditional IUPAC Name
3-[(3E)-5-tert-butyl-2-phenyl-1H-pyrazol-3-ylidene]-1-(4-chlorophenyl)urea
SMILES
CC(C)(C)C1=C\C(=N/C(=O)NC2=CC=C(Cl)C=C2)N(N1)C1=CC=CC=C1
Độ hòa tan
1.23e-02 g/l
logP
4.73
logS
-4.5
pKa (strongest acidic)
7.15
pKa (Strongest Basic)
7.78
PSA
56.73 Å2
Refractivity
127.5 m3·mol-1
Polarizability
39.73 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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