-
N-(2-{7-[(4-hydroxy-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
-
ChemBase ID:
360249
-
Molecular Formular:
C22H26N6O3
-
Molecular Mass:
422.48024
-
Monoisotopic Mass:
422.20663872
-
SMILES and InChIs
SMILES:
n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1cc(c(cc1)O)OC)CC2
Canonical SMILES:
COc1cc(ccc1O)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cccnc1
InChI:
InChI=1S/C22H26N6O3/c1-31-19-13-16(4-5-18(19)29)15-27-10-7-21-26-25-20(28(21)12-11-27)6-9-24-22(30)17-3-2-8-23-14-17/h2-5,8,13-14,29H,6-7,9-12,15H2,1H3,(H,24,30)
InChIKey:
DHDWFYDYYJIYMW-UHFFFAOYSA-N
-
Cite this record
CBID:360249 http://www.chembase.cn/molecule-360249.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-(2-{7-[(4-hydroxy-3-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
|
|
|
IUPAC Traditional name
|
N-(2-{7-[(4-hydroxy-3-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
|
|
|
Synonyms
|
N-{2-[7-(4-hydroxy-3-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}nicotinamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
9.933401
|
H Acceptors
|
7
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-2.0172682
|
LogD (pH = 7.4)
|
-0.26427874
|
Log P
|
0.35258397
|
Molar Refractivity
|
118.2397 cm3
|
Polarizability
|
44.06258 Å3
|
Polar Surface Area
|
105.4 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
8
|
H Donor
|
2
|
Log P
|
-0.53
|
LOG S
|
-3.71
|
Polar Surface Area
|
105.4 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent