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3-(5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

ChemBase ID: 370491
Molecular Formular: C17H19F3N4O2
Molecular Mass: 368.3535696
Monoisotopic Mass: 368.14601053
SMILES and InChIs

SMILES:
c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cnc(C(F)(F)F)cc1
Canonical SMILES:
OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(nc1)C(F)(F)F
InChI:
InChI=1S/C17H19F3N4O2/c18-17(19,20)15-4-2-12(9-21-15)10-23-6-1-7-24-14(11-23)8-13(22-24)3-5-16(25)26/h2,4,8-9H,1,3,5-7,10-11H2,(H,25,26)
InChIKey:
QOTBTXOCDXWCNB-UHFFFAOYSA-N

Cite this record

CBID:370491 http://www.chembase.cn/molecule-370491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
IUPAC Traditional name
3-(5-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
Synonyms
3-(5-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 3.8407757  H Acceptors
H Donor LogD (pH = 5.5) -0.8092388 
LogD (pH = 7.4) -1.0311346  Log P -0.81307864 
Molar Refractivity 99.8202 cm3 Polarizability 32.978413 Å3
Polar Surface Area 71.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.64  LOG S -4.5 
Polar Surface Area 71.25 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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