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2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one

ChemBase ID: 323174
Molecular Formular: C20H26N4O3
Molecular Mass: 370.44544
Monoisotopic Mass: 370.20049071
SMILES and InChIs

SMILES:
n1(C(C(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)C)nc(cc1C)C
Canonical SMILES:
COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)C(n1nc(cc1C)C)C
InChI:
InChI=1S/C20H26N4O3/c1-14-12-15(2)24(21-14)16(3)19(25)22-8-10-23(11-9-22)20(26)17-6-5-7-18(13-17)27-4/h5-7,12-13,16H,8-11H2,1-4H3
InChIKey:
VKJAYVZQKCJGNC-UHFFFAOYSA-N

Cite this record

CBID:323174 http://www.chembase.cn/molecule-323174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
IUPAC Traditional name
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]propan-1-one
Synonyms
1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(3-methoxybenzoyl)piperazine

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)
H Acceptors H Donor
LogD (pH = 5.5) 1.1873565  LogD (pH = 7.4) 1.1896818 
Log P 1.1897116  Molar Refractivity 114.3517 cm3
Polarizability 38.995613 Å3 Polar Surface Area 67.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.65  LOG S -3.31 
Polar Surface Area 67.67 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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