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4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine

ChemBase ID: 341531
Molecular Formular: C17H24N6O
Molecular Mass: 328.41206
Monoisotopic Mass: 328.20115942
SMILES and InChIs

SMILES:
C1(C(=O)N2CCC(Cc3n(cnn3)C)CC2)(CC1)Cn1nccc1
Canonical SMILES:
O=C(C1(CC1)Cn1cccn1)N1CCC(CC1)Cc1nncn1C
InChI:
InChI=1S/C17H24N6O/c1-21-13-18-20-15(21)11-14-3-9-22(10-4-14)16(24)17(5-6-17)12-23-8-2-7-19-23/h2,7-8,13-14H,3-6,9-12H2,1H3
InChIKey:
HDHRYLZFKJRKPI-UHFFFAOYSA-N

Cite this record

CBID:341531 http://www.chembase.cn/molecule-341531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
IUPAC Traditional name
4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
Synonyms
4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine

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)
H Acceptors H Donor
LogD (pH = 5.5) 0.11683362  LogD (pH = 7.4) 0.117895335 
Log P 0.11790889  Molar Refractivity 103.514 cm3
Polarizability 34.383507 Å3 Polar Surface Area 68.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.56  LOG S -2.43 
Polar Surface Area 68.84 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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