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(3-{[1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

ChemBase ID: 370285
Molecular Formular: C20H21N3OS
Molecular Mass: 351.46524
Monoisotopic Mass: 351.14053331
SMILES and InChIs

SMILES:
c1(sc(nn1)c1ccccc1)N1CC(Cc2cc(CO)ccc2)CC1
Canonical SMILES:
OCc1cccc(c1)CC1CCN(C1)c1nnc(s1)c1ccccc1
InChI:
InChI=1S/C20H21N3OS/c24-14-17-6-4-5-15(12-17)11-16-9-10-23(13-16)20-22-21-19(25-20)18-7-2-1-3-8-18/h1-8,12,16,24H,9-11,13-14H2
InChIKey:
SETVUMCYHFYXSX-UHFFFAOYSA-N

Cite this record

CBID:370285 http://www.chembase.cn/molecule-370285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-{[1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
IUPAC Traditional name
(3-{[1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methyl}phenyl)methanol
Synonyms
(3-{[1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methyl}phenyl)methanol

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 15.043483  H Acceptors
H Donor LogD (pH = 5.5) 4.1471443 
LogD (pH = 7.4) 4.147149  Log P 4.147149 
Molar Refractivity 113.9172 cm3 Polarizability 39.10035 Å3
Polar Surface Area 49.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.38  LOG S -4.65 
Polar Surface Area 49.25 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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