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[(2S,4R)-1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

ChemBase ID: 510069
Molecular Formular: C18H25N5O2
Molecular Mass: 343.4234
Monoisotopic Mass: 343.20082507
SMILES and InChIs

SMILES:
c1(nnn(c1C)Cc1ccccc1)C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
Canonical SMILES:
OC[C@@H]1C[C@H](CN1C(=O)c1nnn(c1C)Cc1ccccc1)N(C)C
InChI:
InChI=1S/C18H25N5O2/c1-13-17(19-20-23(13)10-14-7-5-4-6-8-14)18(25)22-11-15(21(2)3)9-16(22)12-24/h4-8,15-16,24H,9-12H2,1-3H3/t15-,16+/m1/s1
InChIKey:
MSCVRBDNUQMDOF-CVEARBPZSA-N

Cite this record

CBID:510069 http://www.chembase.cn/molecule-510069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S,4R)-1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
IUPAC Traditional name
[(2S,4R)-1-(1-benzyl-5-methyl-1,2,3-triazole-4-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
Synonyms
[(2S,4R)-1-[(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

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 15.090913  H Acceptors
H Donor LogD (pH = 5.5) -1.9100972 
LogD (pH = 7.4) -0.15871656  Log P 0.9646187 
Molar Refractivity 108.1287 cm3 Polarizability 36.54122 Å3
Polar Surface Area 74.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.51  LOG S -2.14 
Polar Surface Area 74.49 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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