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N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide

ChemBase ID: 340537
Molecular Formular: C18H23N5O3
Molecular Mass: 357.40692
Monoisotopic Mass: 357.18008962
SMILES and InChIs

SMILES:
c12n(nc(c1)CNC(=O)c1ncoc1C)CCCN(C(=O)C1CCC1)C2
Canonical SMILES:
O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ncoc1C)C1CCC1
InChI:
InChI=1S/C18H23N5O3/c1-12-16(20-11-26-12)17(24)19-9-14-8-15-10-22(6-3-7-23(15)21-14)18(25)13-4-2-5-13/h8,11,13H,2-7,9-10H2,1H3,(H,19,24)
InChIKey:
PSZYMAGCONTWEM-UHFFFAOYSA-N

Cite this record

CBID:340537 http://www.chembase.cn/molecule-340537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide
IUPAC Traditional name
N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide
Synonyms
N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-methyl-1,3-oxazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13890489 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.06854  H Acceptors
H Donor LogD (pH = 5.5) 0.009733522 
LogD (pH = 7.4) 0.009761743  Log P 0.009762187 
Molar Refractivity 106.102 cm3 Polarizability 35.56672 Å3
Polar Surface Area 93.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.33  LOG S -2.83 
Polar Surface Area 93.26 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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