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

methyl 4-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

ChemBase ID: 470326
Molecular Formular: C18H24N4O2
Molecular Mass: 328.40876
Monoisotopic Mass: 328.18992603
SMILES and InChIs

SMILES:
c1(c(c[nH]n1)CN(CC1CN(c2ccccc2)CC1)C)C(=O)OC
Canonical SMILES:
COC(=O)c1n[nH]cc1CN(CC1CCN(C1)c1ccccc1)C
InChI:
InChI=1S/C18H24N4O2/c1-21(13-15-10-19-20-17(15)18(23)24-2)11-14-8-9-22(12-14)16-6-4-3-5-7-16/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,19,20)
InChIKey:
RYYJPUNRAJAWIB-UHFFFAOYSA-N

Cite this record

CBID:470326 http://www.chembase.cn/molecule-470326.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
IUPAC Traditional name
methyl 4-({methyl[(1-phenylpyrrolidin-3-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
Synonyms
methyl 4-({methyl[(1-phenyl-3-pyrrolidinyl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33936584 external link Add to cart
Data Source Data ID Price
ChemBridge
33936584 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 9.973241  H Acceptors
H Donor LogD (pH = 5.5) 0.14453068 
LogD (pH = 7.4) 1.8720934  Log P 2.383669 
Molar Refractivity 96.0092 cm3 Polarizability 35.99133 Å3
Polar Surface Area 61.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.67  LOG S -2.01 
Polar Surface Area 61.46 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