(S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE
Thuốc Gốc
Small Molecule
CTHH: C22H17Cl2FN4O2
PTK: 459.3
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
459.3
Monoisotopic mass
458.071259427
InChI
InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1
InChI Key
InChIKey=YMUYGRBBEDYUOP-HXUWFJFHSA-N
IUPAC Name
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
Traditional IUPAC Name
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
SMILES
[H][C@](CO)(NC(=O)C1=CC(=CN1)C1=NNC=C1C1=CC=CC(Cl)=C1)C1=CC(Cl)=C(F)C=C1
Độ hòa tan
2.08e-03 g/l
logP
4.48
logS
-5.3
pKa (strongest acidic)
11.54
pKa (Strongest Basic)
1.63
PSA
93.8 Å2
Refractivity
118.66 m3·mol-1
Polarizability
43.8 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
3
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
4
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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