4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
Thuốc Gốc
Small Molecule
CTHH: C23H24N6O2S
PTK: 448.541
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
448.541
Monoisotopic mass
448.168144732
InChI
InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)
InChI Key
InChIKey=TYYNSDQVFIOSFH-UHFFFAOYSA-N
IUPAC Name
4-(4-methylpiperazin-1-yl)-N-{5-[2-(thiophen-2-yl)acetyl]-1H,5H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide
Traditional IUPAC Name
4-(4-methylpiperazin-1-yl)-N-{5-[2-(thiophen-2-yl)acetyl]-1H-pyrrolo[3,4-c]pyrazol-3-yl}benzamide
SMILES
CN1CCN(CC1)C1=CC=C(C=C1)C(=O)NC1=NNC2=CN(C=C12)C(=O)CC1=CC=CS1
Độ hòa tan
1.01e-01 g/l
logP
3.08
logS
-3.6
pKa (strongest acidic)
10.41
pKa (Strongest Basic)
7.74
PSA
86.26 Å2
Refractivity
128.04 m3·mol-1
Polarizability
49.88 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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