-
(2S)-2-(methoxymethyl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-1-carboxamide
-
ChemBase ID:
320403
-
Molecular Formular:
C16H20N4O2
-
Molecular Mass:
300.3556
-
Monoisotopic Mass:
300.1586259
-
SMILES and InChIs
SMILES:
C(=O)(N1[C@H](COC)CCC1)Nc1ccc(c2c[nH]nc2)cc1
Canonical SMILES:
COC[C@@H]1CCCN1C(=O)Nc1ccc(cc1)c1c[nH]nc1
InChI:
InChI=1S/C16H20N4O2/c1-22-11-15-3-2-8-20(15)16(21)19-14-6-4-12(5-7-14)13-9-17-18-10-13/h4-7,9-10,15H,2-3,8,11H2,1H3,(H,17,18)(H,19,21)/t15-/m0/s1
InChIKey:
JNDDUHWNTPHIFJ-HNNXBMFYSA-N
-
Cite this record
CBID:320403 http://www.chembase.cn/molecule-320403.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2S)-2-(methoxymethyl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-1-carboxamide
|
|
|
IUPAC Traditional name
|
(2S)-2-(methoxymethyl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-1-carboxamide
|
|
|
Synonyms
|
(2S)-2-(methoxymethyl)-N-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-1-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
|
13.178207
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.6946778
|
LogD (pH = 7.4)
|
1.6947594
|
Log P
|
1.6947612
|
Molar Refractivity
|
86.4694 cm3
|
Polarizability
|
33.26629 Å3
|
Polar Surface Area
|
70.25 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
2
|
Log P
|
1.31
|
LOG S
|
-2.51
|
Polar Surface Area
|
70.25 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent