-
4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethanol
-
ChemBase ID:
51042
-
Molecular Formular:
C8H13N3O
-
Molecular Mass:
167.20832
-
Monoisotopic Mass:
167.10586205
-
SMILES and InChIs
SMILES:
n12nc(cc1CNCCC2)CO
Canonical SMILES:
OCc1nn2c(c1)CNCCC2
InChI:
InChI=1S/C8H13N3O/c12-6-7-4-8-5-9-2-1-3-11(8)10-7/h4,9,12H,1-3,5-6H2
InChIKey:
OMXZUACVERIOMC-UHFFFAOYSA-N
-
Cite this record
CBID:51042 http://www.chembase.cn/molecule-51042.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethanol
|
|
|
IUPAC Traditional name
|
4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethanol
|
|
|
Synonyms
|
5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethanol
|
5,6,7,8-Tetrahydro-4H-pyrazolo[1,5-a][1,4]-diazepin-2-ylmethanol
|
(5,6,7,8-Tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methanol
|
2-(Hydroxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine 95+%
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
14.035059
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-3.7949908
|
LogD (pH = 7.4)
|
-2.1608663
|
Log P
|
-0.9179872
|
Molar Refractivity
|
57.277 cm3
|
Polarizability
|
17.682056 Å3
|
Polar Surface Area
|
50.08 Å2
|
Rotatable Bonds
|
1
|
Lipinski's Rule of Five
|
true
|
PATENTS
PATENTS
PubChem Patent
Google Patent