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

ChemBase ID: 360155
Molecular Formular: C18H25N5O2
Molecular Mass: 343.4234
Monoisotopic Mass: 343.20082507
SMILES and InChIs

SMILES:
c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1nc(oc1)C
Canonical SMILES:
O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1coc(n1)C
InChI:
InChI=1S/C18H25N5O2/c1-13-20-16(12-25-13)10-22-6-3-7-23-17(11-22)8-15(21-23)9-19-18(24)14-4-2-5-14/h8,12,14H,2-7,9-11H2,1H3,(H,19,24)
InChIKey:
DVMGSIZICGOMLR-UHFFFAOYSA-N

Cite this record

CBID:360155 http://www.chembase.cn/molecule-360155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16768434 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 13.588221  H Acceptors
H Donor LogD (pH = 5.5) -0.33582425 
LogD (pH = 7.4) 0.25588018  Log P 0.2722915 
Molar Refractivity 104.9137 cm3 Polarizability 35.946835 Å3
Polar Surface Area 76.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.05  LOG S -2.12 
Polar Surface Area 76.19 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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