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4-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

ChemBase ID: 340191
Molecular Formular: C22H27N5O
Molecular Mass: 377.48268
Monoisotopic Mass: 377.22156051
SMILES and InChIs

SMILES:
c1(c2nc(C3CN(C(=O)C3)Cc3ccc(cc3)C)[nH]c2)c(nn(c1C)CC)C
Canonical SMILES:
CCn1nc(c(c1C)c1c[nH]c(n1)C1CN(C(=O)C1)Cc1ccc(cc1)C)C
InChI:
InChI=1S/C22H27N5O/c1-5-27-16(4)21(15(3)25-27)19-11-23-22(24-19)18-10-20(28)26(13-18)12-17-8-6-14(2)7-9-17/h6-9,11,18H,5,10,12-13H2,1-4H3,(H,23,24)
InChIKey:
XIWDENMWSVWKLZ-UHFFFAOYSA-N

Cite this record

CBID:340191 http://www.chembase.cn/molecule-340191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
IUPAC Traditional name
4-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
Synonyms
4-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-(4-methylbenzyl)pyrrolidin-2-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.480504  H Acceptors
H Donor LogD (pH = 5.5) 2.411895 
LogD (pH = 7.4) 2.6072645  Log P 2.6104746 
Molar Refractivity 121.8615 cm3 Polarizability 43.085213 Å3
Polar Surface Area 66.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.57  LOG S -3.3 
Polar Surface Area 66.81 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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