-
N-[2-(dimethylamino)ethyl]-5-(6-oxopiperidine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
-
ChemBase ID:
398935
-
Molecular Formular:
C17H26N6O3
-
Molecular Mass:
362.42674
-
Monoisotopic Mass:
362.20663872
-
SMILES and InChIs
SMILES:
c1(nn2c(c1)CN(C(=O)C1CNC(=O)CC1)CC2)C(=O)NCCN(C)C
Canonical SMILES:
CN(CCNC(=O)c1cc2n(n1)CCN(C2)C(=O)C1CCC(=O)NC1)C
InChI:
InChI=1S/C17H26N6O3/c1-21(2)6-5-18-16(25)14-9-13-11-22(7-8-23(13)20-14)17(26)12-3-4-15(24)19-10-12/h9,12H,3-8,10-11H2,1-2H3,(H,18,25)(H,19,24)
InChIKey:
IPYVXAQVHOGYTR-UHFFFAOYSA-N
-
Cite this record
CBID:398935 http://www.chembase.cn/molecule-398935.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[2-(dimethylamino)ethyl]-5-(6-oxopiperidine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
|
|
|
IUPAC Traditional name
|
N-[2-(dimethylamino)ethyl]-5-(6-oxopiperidine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
|
|
|
Synonyms
|
N-[2-(dimethylamino)ethyl]-5-[(6-oxopiperidin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-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
|
13.617032
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-4.6241097
|
LogD (pH = 7.4)
|
-2.8755257
|
Log P
|
-1.7363585
|
Molar Refractivity
|
107.6071 cm3
|
Polarizability
|
36.48569 Å3
|
Polar Surface Area
|
99.57 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
-3.67
|
LOG S
|
-0.02
|
Polar Surface Area
|
99.57 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent