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4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

ChemBase ID: 340541
Molecular Formular: C11H14N4O2S
Molecular Mass: 266.31946
Monoisotopic Mass: 266.08374671
SMILES and InChIs

SMILES:
c1(c(n[nH]c1)C(=O)O)CN(C(c1nccs1)C)C
Canonical SMILES:
CN(C(c1nccs1)C)Cc1c[nH]nc1C(=O)O
InChI:
InChI=1S/C11H14N4O2S/c1-7(10-12-3-4-18-10)15(2)6-8-5-13-14-9(8)11(16)17/h3-5,7H,6H2,1-2H3,(H,13,14)(H,16,17)
InChIKey:
RDLWUSRORLHDEO-UHFFFAOYSA-N

Cite this record

CBID:340541 http://www.chembase.cn/molecule-340541.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid
Synonyms
4-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13891060 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 2.9121513  H Acceptors
H Donor LogD (pH = 5.5) -1.3860552 
LogD (pH = 7.4) -2.0029101  Log P -1.36297 
Molar Refractivity 68.8142 cm3 Polarizability 25.818674 Å3
Polar Surface Area 82.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.1  LOG S -2.08 
Polar Surface Area 82.11 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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