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1-(2-methoxyphenyl)-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

ChemBase ID: 510068
Molecular Formular: C16H18N6O2
Molecular Mass: 326.35312
Monoisotopic Mass: 326.14912385
SMILES and InChIs

SMILES:
n1(ncc(c1)C(=O)NCCn1nnc(c1)C)c1c(OC)cccc1
Canonical SMILES:
COc1ccccc1n1ncc(c1)C(=O)NCCn1nnc(c1)C
InChI:
InChI=1S/C16H18N6O2/c1-12-10-21(20-19-12)8-7-17-16(23)13-9-18-22(11-13)14-5-3-4-6-15(14)24-2/h3-6,9-11H,7-8H2,1-2H3,(H,17,23)
InChIKey:
CNQMLTVAZULXNI-UHFFFAOYSA-N

Cite this record

CBID:510068 http://www.chembase.cn/molecule-510068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxyphenyl)-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide
IUPAC Traditional name
1-(2-methoxyphenyl)-N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]pyrazole-4-carboxamide
Synonyms
1-(2-methoxyphenyl)-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

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 13.288919  H Acceptors
H Donor LogD (pH = 5.5) 0.955774 
LogD (pH = 7.4) 0.955784  Log P 0.9557847 
Molar Refractivity 100.7989 cm3 Polarizability 33.75962 Å3
Polar Surface Area 86.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.7  LOG S -3.03 
Polar Surface Area 86.86 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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