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5-(4-{[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

ChemBase ID: 341215
Molecular Formular: C22H29N5O
Molecular Mass: 379.49856
Monoisotopic Mass: 379.23721057
SMILES and InChIs

SMILES:
n1(c(c(c2c1cccc2)CN1CCN(c2cc(=O)[nH]nc2)CC1)C)CC(C)C
Canonical SMILES:
CC(Cn1c(C)c(c2c1cccc2)CN1CCN(CC1)c1cn[nH]c(=O)c1)C
InChI:
InChI=1S/C22H29N5O/c1-16(2)14-27-17(3)20(19-6-4-5-7-21(19)27)15-25-8-10-26(11-9-25)18-12-22(28)24-23-13-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3,(H,24,28)
InChIKey:
GELTUFJBCVZMTP-UHFFFAOYSA-N

Cite this record

CBID:341215 http://www.chembase.cn/molecule-341215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-{[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
IUPAC Traditional name
5-(4-{[2-methyl-1-(2-methylpropyl)indol-3-yl]methyl}piperazin-1-yl)-2H-pyridazin-3-one
Synonyms
5-{4-[(1-isobutyl-2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl}pyridazin-3(2H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
LogD (pH = 7.4) 1.4805503  Log P 2.5521555 
Molar Refractivity 115.1949 cm3 Polarizability 44.066723 Å3
Polar Surface Area 52.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 10.38675 
H Acceptors H Donor
LogD (pH = 5.5) -0.24718577 
Log P 3.17  LOG S -4.67 
Polar Surface Area 57.16 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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