-
1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
-
ChemBase ID:
410033
-
Molecular Formular:
C17H21N7OS
-
Molecular Mass:
371.45994
-
Monoisotopic Mass:
371.15282933
-
SMILES and InChIs
SMILES:
c1(sc(nn1)Cc1cc(ccc1)C)NC(=O)NCCc1n(cnn1)CC
Canonical SMILES:
CCn1cnnc1CCNC(=O)Nc1nnc(s1)Cc1cccc(c1)C
InChI:
InChI=1S/C17H21N7OS/c1-3-24-11-19-21-14(24)7-8-18-16(25)20-17-23-22-15(26-17)10-13-6-4-5-12(2)9-13/h4-6,9,11H,3,7-8,10H2,1-2H3,(H2,18,20,23,25)
InChIKey:
DCWFGJAUBQBWLV-UHFFFAOYSA-N
-
Cite this record
CBID:410033 http://www.chembase.cn/molecule-410033.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
|
|
|
IUPAC Traditional name
|
1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
|
|
|
Synonyms
|
N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-N'-[5-(3-methylbenzyl)-1,3,4-thiadiazol-2-yl]urea
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
10.329568
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.5672548
|
LogD (pH = 7.4)
|
1.5669364
|
Log P
|
1.5674233
|
Molar Refractivity
|
104.958 cm3
|
Polarizability
|
37.41811 Å3
|
Polar Surface Area
|
97.62 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
1.51
|
LOG S
|
-3.2
|
Polar Surface Area
|
97.62 Å2
|
Rotatable Bonds
|
7
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent