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2-{4-[4-(azepane-1-carbonyl)-7,8-dimethylquinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol

ChemBase ID: 470623
Molecular Formular: C23H28N4O2
Molecular Mass: 392.49402
Monoisotopic Mass: 392.22122616
SMILES and InChIs

SMILES:
c1(C(=O)N2CCCCCC2)c2c(nc(c3cn(nc3)CCO)c1)c(c(cc2)C)C
Canonical SMILES:
OCCn1ncc(c1)c1cc(C(=O)N2CCCCCC2)c2c(n1)c(C)c(cc2)C
InChI:
InChI=1S/C23H28N4O2/c1-16-7-8-19-20(23(29)26-9-5-3-4-6-10-26)13-21(25-22(19)17(16)2)18-14-24-27(15-18)11-12-28/h7-8,13-15,28H,3-6,9-12H2,1-2H3
InChIKey:
FUARLHOTDRICKZ-UHFFFAOYSA-N

Cite this record

CBID:470623 http://www.chembase.cn/molecule-470623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[4-(azepane-1-carbonyl)-7,8-dimethylquinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol
IUPAC Traditional name
2-{4-[4-(azepane-1-carbonyl)-7,8-dimethylquinolin-2-yl]pyrazol-1-yl}ethanol
Synonyms
2-{4-[4-(azepan-1-ylcarbonyl)-7,8-dimethylquinolin-2-yl]-1H-pyrazol-1-yl}ethanol

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 15.39595  H Acceptors
H Donor LogD (pH = 5.5) 3.52139 
LogD (pH = 7.4) 3.5215027  Log P 3.5215042 
Molar Refractivity 125.6364 cm3 Polarizability 45.63722 Å3
Polar Surface Area 71.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.29  LOG S -4.88 
Polar Surface Area 71.25 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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