(1-Tert-Butyl-5-Hydroxy-1h-Pyrazol-4-Yl)-(6-Methanesulfonyl-4'-Methoxy-2-Methyl-Biphenyl-3-Yl)-Metha
Thuốc Gốc
Small Molecule
CTHH: C23H28N2O5S
PTK: 444.544
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C23H28N2O5S
Phân tử khối
444.544
Monoisotopic mass
444.171892706
InChI
InChI=1S/C23H28N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27-29H,1-6H3
InChI Key
InChIKey=GXVKJVRSQXCDKX-UHFFFAOYSA-N
IUPAC Name
{4-[(1-tert-butyl-5-hydroxy-1H-pyrazol-4-yl)carbonyl]-2-(4-methoxyphenyl)-3-methylphenyl}(methyl)-$l^{4}-sulfanediol
Traditional IUPAC Name
{4-[(1-tert-butyl-5-hydroxypyrazol-4-yl)carbonyl]-2-(4-methoxyphenyl)-3-methylphenyl}(methyl)-$l^{4}-sulfanediol
SMILES
COC1=CC=C(C=C1)C1=C(C)C(=CC=C1S(C)(O)O)C(=O)C1=C(O)N(N=C1)C(C)(C)C
Độ hòa tan
4.36e-03 g/l
logP
4.21
logS
-5
pKa (strongest acidic)
5.9
pKa (Strongest Basic)
1.24
PSA
104.81 Å2
Refractivity
133.46 m3·mol-1
Polarizability
48.38 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading