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2-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole

ChemBase ID: 420237
Molecular Formular: C20H25N5O
Molecular Mass: 351.4454
Monoisotopic Mass: 351.20591045
SMILES and InChIs

SMILES:
c1(n(nc(c1)C)CC)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
Canonical SMILES:
CCn1nc(cc1C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)C
InChI:
InChI=1S/C20H25N5O/c1-4-25-17(12-14(3)23-25)20(26)24-10-8-15(9-11-24)19-21-16-7-5-6-13(2)18(16)22-19/h5-7,12,15H,4,8-11H2,1-3H3,(H,21,22)
InChIKey:
IKJZUDKCFGKBGF-UHFFFAOYSA-N

Cite this record

CBID:420237 http://www.chembase.cn/molecule-420237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
IUPAC Traditional name
2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
Synonyms
2-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

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)
Acid pKa 12.265123  H Acceptors
H Donor LogD (pH = 5.5) 1.9441651 
LogD (pH = 7.4) 2.2924998  Log P 2.299724 
Molar Refractivity 113.2394 cm3 Polarizability 39.49236 Å3
Polar Surface Area 66.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.43  LOG S -2.98 
Polar Surface Area 66.81 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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