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(3S,4S)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

ChemBase ID: 370021
Molecular Formular: C17H26N6O2S
Molecular Mass: 378.49234
Monoisotopic Mass: 378.1837951
SMILES and InChIs

SMILES:
c1(n(cnn1)C)Sc1oc(cc1)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
Canonical SMILES:
CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc(o1)Sc1nncn1C
InChI:
InChI=1S/C17H26N6O2S/c1-20-5-7-23(8-6-20)14-10-22(11-15(14)24)9-13-3-4-16(25-13)26-17-19-18-12-21(17)2/h3-4,12,14-15,24H,5-11H2,1-2H3/t14-,15-/m0/s1
InChIKey:
SLVWURIFIYOSLF-GJZGRUSLSA-N

Cite this record

CBID:370021 http://www.chembase.cn/molecule-370021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
IUPAC Traditional name
(3S,4S)-1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
Synonyms
(3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)pyrrolidin-3-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.18468  H Acceptors
H Donor LogD (pH = 5.5) -3.8806767 
LogD (pH = 7.4) -0.77024066  Log P 0.20560537 
Molar Refractivity 104.2029 cm3 Polarizability 39.733196 Å3
Polar Surface Area 73.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.83  LOG S -0.24 
Polar Surface Area 73.8 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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