Home > Compound List > Compound details
 molecular structure
click picture or here to close

methyl (2S,4R)-4-[2-(1H-pyrazol-1-yl)benzamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate

ChemBase ID: 341235
Molecular Formular: C21H22N4O3S
Molecular Mass: 410.48938
Monoisotopic Mass: 410.14126158
SMILES and InChIs

SMILES:
N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(n3nccc3)cccc2)C1)Cc1cscc1
Canonical SMILES:
COC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)NC(=O)c1ccccc1n1cccn1
InChI:
InChI=1S/C21H22N4O3S/c1-28-21(27)19-11-16(13-24(19)12-15-7-10-29-14-15)23-20(26)17-5-2-3-6-18(17)25-9-4-8-22-25/h2-10,14,16,19H,11-13H2,1H3,(H,23,26)/t16-,19+/m1/s1
InChIKey:
QUMBVWXAFPQXTO-APWZRJJASA-N

Cite this record

CBID:341235 http://www.chembase.cn/molecule-341235.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4R)-4-[2-(1H-pyrazol-1-yl)benzamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
IUPAC Traditional name
methyl (2S,4R)-4-[2-(pyrazol-1-yl)benzamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
Synonyms
methyl (4R)-4-{[2-(1H-pyrazol-1-yl)benzoyl]amino}-1-(3-thienylmethyl)-L-prolinate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13991426 external link Add to cart
Data Source Data ID Price
ChemBridge
13991426 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.201873  H Acceptors
H Donor LogD (pH = 5.5) 2.01688 
LogD (pH = 7.4) 2.4320157  Log P 2.440976 
Molar Refractivity 111.2979 cm3 Polarizability 42.95201 Å3
Polar Surface Area 76.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.19  LOG S -4.84 
Polar Surface Area 76.46 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle