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5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

ChemBase ID: 370405
Molecular Formular: C20H20N6O2
Molecular Mass: 376.4118
Monoisotopic Mass: 376.16477391
SMILES and InChIs

SMILES:
c1(noc(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
Canonical SMILES:
CN(C(=O)c1noc(c1)Cn1cnc2c1cccc2)Cc1n[nH]c(c1)C1CC1
InChI:
InChI=1S/C20H20N6O2/c1-25(10-14-8-17(23-22-14)13-6-7-13)20(27)18-9-15(28-24-18)11-26-12-21-16-4-2-3-5-19(16)26/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H,22,23)
InChIKey:
PEJMLQPXNWKORP-UHFFFAOYSA-N

Cite this record

CBID:370405 http://www.chembase.cn/molecule-370405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
IUPAC Traditional name
5-(1,3-benzodiazol-1-ylmethyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
Synonyms
5-(1H-benzimidazol-1-ylmethyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylisoxazole-3-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.06791  H Acceptors
H Donor LogD (pH = 5.5) 1.6268185 
LogD (pH = 7.4) 1.9038712  Log P 1.9095021 
Molar Refractivity 104.418 cm3 Polarizability 39.630512 Å3
Polar Surface Area 92.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.25  LOG S -3.46 
Polar Surface Area 92.84 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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