1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea
Thuốc Gốc
Small Molecule
CTHH: C15H19ClN4O
PTK: 306.791
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H19ClN4O
Phân tử khối
306.791
Monoisotopic mass
306.124738957
InChI
InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)
InChI Key
InChIKey=FWIJKWMXNHRSRO-UHFFFAOYSA-N
IUPAC Name
3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chlorophenyl)urea
Traditional IUPAC Name
3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-(4-chlorophenyl)urea
SMILES
CN1N=C(C=C1NC(=O)NC1=CC=C(Cl)C=C1)C(C)(C)C
Độ hòa tan
6.31e-02 g/l
logP
4.17
logS
-3.7
pKa (strongest acidic)
11.61
pKa (Strongest Basic)
2.3
PSA
58.95 Å2
Refractivity
97.31 m3·mol-1
Polarizability
31.29 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
2
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
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