8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]i
Thuốc Gốc
Small Molecule
CTHH: C21H24N4O
PTK: 348.4415
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
348.4415
Monoisotopic mass
348.19501141
InChI
InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)
InChI Key
InChIKey=AOMMPEGZDRAGRC-UHFFFAOYSA-N
IUPAC Name
5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
Traditional IUPAC Name
5-ethyl-7,7,16-trimethyl-5,11,14,15-tetraazapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,17}]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
SMILES
CCN1C(=O)C(C)(C)C2=CC3=C(C=C12)C1=C(N3)C2=C(CCC1)C(C)=NN2
Độ hòa tan
2.75e-02 g/l
logP
3.42
logS
-4.1
pKa (strongest acidic)
14.98
pKa (Strongest Basic)
2.87
PSA
64.78 Å2
Refractivity
103.66 m3·mol-1
Polarizability
40.91 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
2
H Bond Donor Count
2
Physiological Charge
0
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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