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6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide

ChemBase ID: 322740
Molecular Formular: C16H16ClFN4O2
Molecular Mass: 350.7752432
Monoisotopic Mass: 350.09458167
SMILES and InChIs

SMILES:
c1(c(cc(cc1F)Oc1nc(C(=O)N)cnc1)Cl)CN1CCCC1
Canonical SMILES:
NC(=O)c1cncc(n1)Oc1cc(F)c(c(c1)Cl)CN1CCCC1
InChI:
InChI=1S/C16H16ClFN4O2/c17-12-5-10(24-15-8-20-7-14(21-15)16(19)23)6-13(18)11(12)9-22-3-1-2-4-22/h5-8H,1-4,9H2,(H2,19,23)
InChIKey:
MTZZWGKYICTAJK-UHFFFAOYSA-N

Cite this record

CBID:322740 http://www.chembase.cn/molecule-322740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide
IUPAC Traditional name
6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-carboxamide
Synonyms
6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyrazine-2-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 12.803639  H Acceptors
H Donor LogD (pH = 5.5) 0.41057703 
LogD (pH = 7.4) 1.8042824  Log P 1.9630772 
Molar Refractivity 88.1098 cm3 Polarizability 33.360107 Å3
Polar Surface Area 81.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.41  LOG S -3.82 
Polar Surface Area 81.34 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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