5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THI
Thuốc Gốc
Small Molecule
CTHH: C16H20ClN3S
PTK: 321.868
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
321.868
Monoisotopic mass
321.106646052
InChI
InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
InChI Key
InChIKey=ZNFFMCYSMBXZQU-NSHDSACASA-N
IUPAC Name
(11S)-7-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-thione
Traditional IUPAC Name
(11S)-7-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-4,6,8(13)-triene-2-thione
SMILES
[H][C@]1(C)CN2C(=S)NC3=C2C(CN1CC=C(C)C)=C(Cl)C=C3
Độ hòa tan
3.10e-02 g/l
logP
4.08
logS
-4
pKa (strongest acidic)
8.23
pKa (Strongest Basic)
6.53
PSA
18.51 Å2
Refractivity
96.02 m3·mol-1
Polarizability
35.3 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
1
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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