(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid
Thuốc Gốc
Small Molecule
CTHH: C9H13N3O2S
PTK: 227.283
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
227.283
Monoisotopic mass
227.072847365
InChI
InChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1
InChI Key
InChIKey=DYLXWYPNDHPRPQ-NTSWFWBYSA-N
IUPAC Name
(1R,2S)-2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
Traditional IUPAC Name
(1R,2S)-2-(5-sulfanylidene-1,4-dihydro-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILES
[H][C@]1(CCCC[C@]1([H])C1=NNC(=S)N1)C(O)=O
Độ hòa tan
3.32e-01 g/l
logP
1.67
logS
-2.8
pKa (strongest acidic)
4.51
pKa (Strongest Basic)
-2.4
PSA
73.72 Å2
Refractivity
58.6 m3·mol-1
Polarizability
23.14 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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