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(2E)-N-{2-[3-(1H-pyrazol-1-yl)phenyl]phenyl}but-2-enamide

ChemBase ID: 340142
Molecular Formular: C19H17N3O
Molecular Mass: 303.35778
Monoisotopic Mass: 303.13716218
SMILES and InChIs

SMILES:
n1(nccc1)c1cc(c2c(NC(=O)/C=C/C)cccc2)ccc1
Canonical SMILES:
C/C=C/C(=O)Nc1ccccc1c1cccc(c1)n1cccn1
InChI:
InChI=1S/C19H17N3O/c1-2-7-19(23)21-18-11-4-3-10-17(18)15-8-5-9-16(14-15)22-13-6-12-20-22/h2-14H,1H3,(H,21,23)/b7-2+
InChIKey:
DGTVAKDGLOEKRQ-FARCUNLSSA-N

Cite this record

CBID:340142 http://www.chembase.cn/molecule-340142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-N-{2-[3-(1H-pyrazol-1-yl)phenyl]phenyl}but-2-enamide
IUPAC Traditional name
(2E)-N-{2-[3-(pyrazol-1-yl)phenyl]phenyl}but-2-enamide
Synonyms
(2E)-N-[3'-(1H-pyrazol-1-yl)biphenyl-2-yl]but-2-enamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13830441 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.882181  H Acceptors
H Donor LogD (pH = 5.5) 4.086871 
LogD (pH = 7.4) 4.0869274  Log P 4.086928 
Molar Refractivity 94.7401 cm3 Polarizability 36.76503 Å3
Polar Surface Area 46.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.78  LOG S -4.64 
Polar Surface Area 46.92 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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