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1-[2-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

ChemBase ID: 370854
Molecular Formular: C19H28N4O2S
Molecular Mass: 376.51622
Monoisotopic Mass: 376.19329716
SMILES and InChIs

SMILES:
n1n(cc(c1)CNCc1c(OCC(CN2CCSCC2)O)cccc1)C
Canonical SMILES:
OC(CN1CCSCC1)COc1ccccc1CNCc1cnn(c1)C
InChI:
InChI=1S/C19H28N4O2S/c1-22-13-16(11-21-22)10-20-12-17-4-2-3-5-19(17)25-15-18(24)14-23-6-8-26-9-7-23/h2-5,11,13,18,20,24H,6-10,12,14-15H2,1H3
InChIKey:
CTMQYVRCDSKEEQ-UHFFFAOYSA-N

Cite this record

CBID:370854 http://www.chembase.cn/molecule-370854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
IUPAC Traditional name
1-[2-({[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
Synonyms
1-[2-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

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)
Acid pKa 14.078962  H Acceptors
H Donor LogD (pH = 5.5) -3.4283695 
LogD (pH = 7.4) 0.036006603  Log P 1.2757249 
Molar Refractivity 118.6269 cm3 Polarizability 41.740387 Å3
Polar Surface Area 62.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.7  LOG S -2.55 
Polar Surface Area 62.55 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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