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N-cyclohexyl-3-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

ChemBase ID: 321913
Molecular Formular: C22H24N4O2
Molecular Mass: 376.45156
Monoisotopic Mass: 376.18992603
SMILES and InChIs

SMILES:
c1(C(=O)N(Cc2cnccc2)C2CCCCC2)cc(n[nH]1)c1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C1CCCCC1)Cc1cccnc1
InChI:
InChI=1S/C22H24N4O2/c27-19-10-8-17(9-11-19)20-13-21(25-24-20)22(28)26(18-6-2-1-3-7-18)15-16-5-4-12-23-14-16/h4-5,8-14,18,27H,1-3,6-7,15H2,(H,24,25)
InChIKey:
VOJRPVIKBFHENO-UHFFFAOYSA-N

Cite this record

CBID:321913 http://www.chembase.cn/molecule-321913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-cyclohexyl-3-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
IUPAC Traditional name
N-cyclohexyl-5-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
Synonyms
N-cyclohexyl-3-(4-hydroxyphenyl)-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11213606 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 9.130865  H Acceptors
H Donor LogD (pH = 5.5) 3.4586315 
LogD (pH = 7.4) 3.5220938  Log P 3.531005 
Molar Refractivity 108.7097 cm3 Polarizability 42.384804 Å3
Polar Surface Area 82.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.81  LOG S -1.61 
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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