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1-[5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

ChemBase ID: 470477
Molecular Formular: C22H34N4O3
Molecular Mass: 402.53036
Monoisotopic Mass: 402.26309097
SMILES and InChIs

SMILES:
n1(nc(cc1C)C)CCNCc1cc(OCC(CN2CCCC2)O)c(cc1)OC
Canonical SMILES:
COc1ccc(cc1OCC(CN1CCCC1)O)CNCCn1nc(cc1C)C
InChI:
InChI=1S/C22H34N4O3/c1-17-12-18(2)26(24-17)11-8-23-14-19-6-7-21(28-3)22(13-19)29-16-20(27)15-25-9-4-5-10-25/h6-7,12-13,20,23,27H,4-5,8-11,14-16H2,1-3H3
InChIKey:
ZRTHVTFSVHXUIX-UHFFFAOYSA-N

Cite this record

CBID:470477 http://www.chembase.cn/molecule-470477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
IUPAC Traditional name
1-[5-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
Synonyms
1-[5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-(1-pyrrolidinyl)-2-propanol

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 14.078951  H Acceptors
H Donor LogD (pH = 5.5) -4.5194087 
LogD (pH = 7.4) -1.3067026  Log P 1.5708716 
Molar Refractivity 126.4886 cm3 Polarizability 44.725212 Å3
Polar Surface Area 71.78 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.97  LOG S -3.26 
Polar Surface Area 71.78 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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