2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline
Thuốc Gốc
Small Molecule
CTHH: C25H20N4O
PTK: 392.4525
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
392.4525
Monoisotopic mass
392.163711282
InChI
InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)
InChI Key
InChIKey=RQDDHVVAAJVVKM-UHFFFAOYSA-N
IUPAC Name
2-{4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline
Traditional IUPAC Name
2-{4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline
SMILES
C(OC1=CC=C(C=C1)C1=NNC=C1CC1=CC=NC=C1)C1=NC2=CC=CC=C2C=C1
Độ hòa tan
1.82e-03 g/l
logP
4.99
logS
-5.3
pKa (strongest acidic)
15.62
pKa (Strongest Basic)
5.2
PSA
63.69 Å2
Refractivity
116.56 m3·mol-1
Polarizability
43.32 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
5
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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