N-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C
Thuốc Gốc
Small Molecule
CTHH: C23H26ClN5O2S
PTK: 472.003
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
472.003
Monoisotopic mass
471.149573498
InChI
InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17-/m1/s1
InChI Key
InChIKey=ARPFWVKYXJZULB-IAGOWNOFSA-N
IUPAC Name
5-chloro-N-[(1R,2R)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide
Traditional IUPAC Name
5-chloro-N-[(1R,2R)-2-{5-methyl-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]-1H-indole-2-carboxamide
SMILES
[H][C@]1(CCCC[C@@]1([H])NC(=O)C1=NC2=C(CN(C)CC2)S1)NC(=O)C1=CC2=C(N1)C=CC(Cl)=C2
Độ hòa tan
4.45e-03 g/l
logP
3.14
logS
-5
pKa (strongest acidic)
11.98
pKa (Strongest Basic)
6.61
PSA
90.12 Å2
Refractivity
125.69 m3·mol-1
Polarizability
51.5 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
4
H Bond Donor Count
3
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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