N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA
Thuốc Gốc
Small Molecule
CTHH: C20H22ClN5O2
PTK: 399.874
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
399.874
Monoisotopic mass
399.14620268
InChI
InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)
InChI Key
InChIKey=NTMADESEDXKNFZ-UHFFFAOYSA-N
IUPAC Name
3-(3-tert-butyl-1H-pyrazol-5-yl)-1-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea
Traditional IUPAC Name
3-(5-tert-butyl-2H-pyrazol-3-yl)-1-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea
SMILES
CC(C)(C)C1=NNC(NC(=O)NC2=CC=C(Cl)C(COC3=CC=CN=C3)=C2)=C1
Độ hòa tan
7.41e-03 g/l
logP
4.4
logS
-4.7
pKa (strongest acidic)
11.57
pKa (Strongest Basic)
4.78
PSA
91.93 Å2
Refractivity
111.01 m3·mol-1
Polarizability
41.11 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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