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{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(thiophen-2-yl)ethyl]amine

ChemBase ID: 450096
Molecular Formular: C19H21N3O2S
Molecular Mass: 355.45394
Monoisotopic Mass: 355.13544793
SMILES and InChIs

SMILES:
c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CNCCc1sccc1
Canonical SMILES:
Cn1cc(c(n1)c1ccc2c(c1)OCCO2)CNCCc1cccs1
InChI:
InChI=1S/C19H21N3O2S/c1-22-13-15(12-20-7-6-16-3-2-10-25-16)19(21-22)14-4-5-17-18(11-14)24-9-8-23-17/h2-5,10-11,13,20H,6-9,12H2,1H3
InChIKey:
SCLVJQKRVSJEGZ-UHFFFAOYSA-N

Cite this record

CBID:450096 http://www.chembase.cn/molecule-450096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(thiophen-2-yl)ethyl]amine
IUPAC Traditional name
{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[2-(thiophen-2-yl)ethyl]amine
Synonyms
N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(2-thienyl)ethanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.23971823  LogD (pH = 7.4) 1.2173607 
Log P 3.4316785  Molar Refractivity 110.2989 cm3
Polarizability 39.360844 Å3 Polar Surface Area 48.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.12  LOG S -4.35 
Polar Surface Area 48.31 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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