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

ChemBase ID: 322439
Molecular Formular: C19H20N6O3
Molecular Mass: 380.4005
Monoisotopic Mass: 380.15968853
SMILES and InChIs

SMILES:
c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1ccc(n3cnnc3)cc1)C2
Canonical SMILES:
OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)n1cnnc1
InChI:
InChI=1S/C19H20N6O3/c26-18(27)7-4-15-10-17-11-23(8-1-9-25(17)22-15)19(28)14-2-5-16(6-3-14)24-12-20-21-13-24/h2-3,5-6,10,12-13H,1,4,7-9,11H2,(H,26,27)
InChIKey:
PFTGHFOTKZPRJB-UHFFFAOYSA-N

Cite this record

CBID:322439 http://www.chembase.cn/molecule-322439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{5-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
IUPAC Traditional name
3-{5-[4-(1,2,4-triazol-4-yl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
Synonyms
3-{5-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-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
ChemBridge 11290977 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 3.950698  H Acceptors
H Donor LogD (pH = 5.5) -1.5740143 
LogD (pH = 7.4) -3.2001557  Log P -0.009046917 
Molar Refractivity 124.8691 cm3 Polarizability 38.48443 Å3
Polar Surface Area 106.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.91  LOG S -2.51 
Polar Surface Area 106.14 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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