4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
Thuốc Gốc
Small Molecule
CTHH: C16H13BrN6O3S
PTK: 449.282
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
449.282
Monoisotopic mass
447.995321649
InChI
InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
InChI Key
InChIKey=GHDKYBCUDPSXGJ-UHFFFAOYSA-N
IUPAC Name
2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
Traditional IUPAC Name
2-bromo-4-{[(4-cyanophenyl)(1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
SMILES
NS(=O)(=O)OC1=CC=C(CN(N2C=NN=C2)C2=CC=C(C=C2)C#N)C=C1Br
Độ hòa tan
1.44e-01 g/l
logP
1.37
logS
-3.5
pKa (strongest acidic)
10.2
pKa (Strongest Basic)
1.8
PSA
127.13 Å2
Refractivity
115.59 m3·mol-1
Polarizability
38.52 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
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
Bạn thấy hài lòng ?
Bạn chưa hài lòng ?
... loading
... loading