5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE
Thuốc Gốc
Small Molecule
CTHH: C20H20Cl2N4O2S
PTK: 451.369
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
451.369
Monoisotopic mass
450.068402008
InChI
InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
InChI Key
InChIKey=YQXCVAGCMNFUMQ-UHFFFAOYSA-N
IUPAC Name
{5-[(3,5-dichlorophenyl)sulfanyl]-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate
Traditional IUPAC Name
capravirine
SMILES
CC(C)C1=C(SC2=CC(Cl)=CC(Cl)=C2)N(CC2=CC=NC=C2)C(COC(N)=O)=N1
Độ hòa tan
3.87e-03 g/l
logP
4.86
logS
-5.1
pKa (strongest acidic)
14.18
pKa (Strongest Basic)
5.53
PSA
83.03 Å2
Refractivity
115.68 m3·mol-1
Polarizability
45.41 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
3
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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