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1-{[3-(3-methoxypiperidine-1-carbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole

ChemBase ID: 321169
Molecular Formular: C19H23N5O2
Molecular Mass: 353.41822
Monoisotopic Mass: 353.185175
SMILES and InChIs

SMILES:
n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1CC(OC)CCC1
Canonical SMILES:
COC1CCCN(C1)C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
InChI:
InChI=1S/C19H23N5O2/c1-13-20-16-7-3-4-8-18(16)24(13)11-14-10-17(22-21-14)19(25)23-9-5-6-15(12-23)26-2/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,21,22)
InChIKey:
FXEULOTYAKSLPZ-UHFFFAOYSA-N

Cite this record

CBID:321169 http://www.chembase.cn/molecule-321169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[3-(3-methoxypiperidine-1-carbonyl)-1H-pyrazol-5-yl]methyl}-2-methyl-1H-1,3-benzodiazole
IUPAC Traditional name
1-{[5-(3-methoxypiperidine-1-carbonyl)-2H-pyrazol-3-yl]methyl}-2-methyl-1,3-benzodiazole
Synonyms
1-({3-[(3-methoxy-1-piperidinyl)carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-benzimidazole

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
LogD (pH = 7.4) 1.6323519  Log P 1.6573348 
Molar Refractivity 99.2379 cm3 Polarizability 38.42161 Å3
Polar Surface Area 76.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 9.486728 
H Acceptors H Donor
LogD (pH = 5.5) 1.004171 
Log P 1.57  LOG S -3.98 
Polar Surface Area 76.04 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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