N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
Thuốc Gốc
Small Molecule
CTHH: C21H28N4O2
PTK: 368.4726
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C21H28N4O2
Phân tử khối
368.4726
Monoisotopic mass
368.22122616
InChI
InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
InChI Key
InChIKey=OEHUTYXPQSSKAK-RVLLMHTFSA-N
IUPAC Name
N-[(2S)-3-methyl-2-{1-[(3R,5E)-2-oxohept-5-en-3-yl]-1H-1,2,3-triazol-4-yl}butan-2-yl]benzamide
Traditional IUPAC Name
N-[(2S)-3-methyl-2-{1-[(3R,5E)-2-oxohept-5-en-3-yl]-1,2,3-triazol-4-yl}butan-2-yl]benzamide
SMILES
C\C=C\C[C@]([H])(C(C)=O)N1N=NC(=C1)[C@](C)(C(C)C)NC(=O)C1=CC=CC=C1
Độ hòa tan
1.25e-02 g/l
logP
4.22
logS
-4.5
pKa (strongest acidic)
13.99
pKa (Strongest Basic)
0.17
PSA
76.88 Å2
Refractivity
118.56 m3·mol-1
Polarizability
41.17 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
1
Physiological Charge
0
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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