-
(2S)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
-
ChemBase ID:
370915
-
Molecular Formular:
C18H24N4O2
-
Molecular Mass:
328.40876
-
Monoisotopic Mass:
328.18992603
-
SMILES and InChIs
SMILES:
n1(nc(cc1C)C)c1c(NC(=O)N2[C@H](COC)CCC2)cccc1
Canonical SMILES:
COC[C@@H]1CCCN1C(=O)Nc1ccccc1n1nc(cc1C)C
InChI:
InChI=1S/C18H24N4O2/c1-13-11-14(2)22(20-13)17-9-5-4-8-16(17)19-18(23)21-10-6-7-15(21)12-24-3/h4-5,8-9,11,15H,6-7,10,12H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKey:
VASYGMBERYEQNG-HNNXBMFYSA-N
-
Cite this record
CBID:370915 http://www.chembase.cn/molecule-370915.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2S)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
|
|
|
IUPAC Traditional name
|
(2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
|
|
|
Synonyms
|
(2S)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-(methoxymethyl)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
|
12.456791
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.1588326
|
LogD (pH = 7.4)
|
2.160082
|
Log P
|
2.160102
|
Molar Refractivity
|
95.7487 cm3
|
Polarizability
|
36.117416 Å3
|
Polar Surface Area
|
59.39 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
1
|
Log P
|
2.2
|
LOG S
|
-3.47
|
Polar Surface Area
|
59.39 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent