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propan-2-yl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

ChemBase ID: 865681
Molecular Formular: C16H24N6O2
Molecular Mass: 332.40076
Monoisotopic Mass: 332.19607404
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(C(=O)OC(C)C)CC1)Cn1cncc1)C
Canonical SMILES:
CC(OC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1)C
InChI:
InChI=1S/C16H24N6O2/c1-12(2)24-16(23)22-7-4-13(5-8-22)15-19-18-14(20(15)3)10-21-9-6-17-11-21/h6,9,11-13H,4-5,7-8,10H2,1-3H3
InChIKey:
FHCXHKAQIXURPY-UHFFFAOYSA-N

Cite this record

CBID:865681 http://www.chembase.cn/molecule-865681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
IUPAC Traditional name
isopropyl 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
Synonyms
isopropyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

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)
H Acceptors H Donor
LogD (pH = 5.5) -0.27537414  LogD (pH = 7.4) 0.18939532 
Log P 0.2501048  Molar Refractivity 91.146 cm3
Polarizability 33.992577 Å3 Polar Surface Area 78.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.34  LOG S -3.22 
Polar Surface Area 78.07 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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