-
N-(adamantan-1-yl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
-
ChemBase ID:
322297
-
Molecular Formular:
C22H27N3O3
-
Molecular Mass:
381.46808
-
Monoisotopic Mass:
381.20524174
-
SMILES and InChIs
SMILES:
c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NC12CC3CC(C1)CC(C2)C3
Canonical SMILES:
COc1ccccc1OCc1[nH]nc(c1)C(=O)NC12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C22H27N3O3/c1-27-19-4-2-3-5-20(19)28-13-17-9-18(25-24-17)21(26)23-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-5,9,14-16H,6-8,10-13H2,1H3,(H,23,26)(H,24,25)
InChIKey:
ZLHMCKVLQIGNBP-UHFFFAOYSA-N
-
Cite this record
CBID:322297 http://www.chembase.cn/molecule-322297.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-(adamantan-1-yl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
|
|
|
IUPAC Traditional name
|
N-(adamantan-1-yl)-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
|
|
|
Synonyms
|
N-1-adamantyl-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
9.106147
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
3.1580284
|
LogD (pH = 7.4)
|
3.1498828
|
Log P
|
3.1581347
|
Molar Refractivity
|
106.3818 cm3
|
Polarizability
|
40.845146 Å3
|
Polar Surface Area
|
76.24 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
2
|
Log P
|
2.7
|
LOG S
|
-4.29
|
Polar Surface Area
|
76.24 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent