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5-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-4-sulfonamide

ChemBase ID: 370929
Molecular Formular: C10H16ClFN4O2S
Molecular Mass: 310.7760432
Monoisotopic Mass: 310.06665267
SMILES and InChIs

SMILES:
c1(S(=O)(=O)NC[C@H]2NC[C@H](C2)F)c(n(nc1C)C)Cl
Canonical SMILES:
F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1c(C)nn(c1Cl)C
InChI:
InChI=1S/C10H16ClFN4O2S/c1-6-9(10(11)16(2)15-6)19(17,18)14-5-8-3-7(12)4-13-8/h7-8,13-14H,3-5H2,1-2H3/t7-,8-/m0/s1
InChIKey:
FPQGQZHVCQDQLZ-YUMQZZPRSA-N

Cite this record

CBID:370929 http://www.chembase.cn/molecule-370929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-4-sulfonamide
IUPAC Traditional name
5-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3-dimethylpyrazole-4-sulfonamide
Synonyms
5-chloro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-4-sulfonamide

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 7.6990647  H Acceptors
H Donor LogD (pH = 5.5) -3.1013713 
LogD (pH = 7.4) -1.4914218  Log P -1.2279197 
Molar Refractivity 80.9748 cm3 Polarizability 27.81704 Å3
Polar Surface Area 76.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.32  LOG S -0.73 
Polar Surface Area 76.02 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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