4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
Thuốc Gốc
Small Molecule
CTHH: C21H21FN4O2
PTK: 380.4154
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
380.4154
Monoisotopic mass
380.164854141
InChI
InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
InChI Key
InChIKey=HGEPGGJUGUMFHT-UHFFFAOYSA-N
IUPAC Name
4-({3-[(1,4-diazepan-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one
Traditional IUPAC Name
4-({3-[(1,4-diazepan-1-yl)carbonyl]-4-fluorophenyl}methyl)-2H-phthalazin-1-one
SMILES
FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCCNCC1
Độ hòa tan
5.85e-02 g/l
logP
1.63
logS
-3.8
pKa (strongest acidic)
11.06
pKa (Strongest Basic)
8.62
PSA
73.8 Å2
Refractivity
105.43 m3·mol-1
Polarizability
37.69 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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