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1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

ChemBase ID: 323617
Molecular Formular: C13H15N9O
Molecular Mass: 313.3179
Monoisotopic Mass: 313.13995615
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)CCN(C(=O)CCn1nnnc1)C2)c1c[nH]nc1
Canonical SMILES:
O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)CCn1cnnn1
InChI:
InChI=1S/C13H15N9O/c23-12(2-4-22-8-16-19-20-22)21-3-1-10-11(7-21)18-13(17-10)9-5-14-15-6-9/h5-6,8H,1-4,7H2,(H,14,15)(H,17,18)
InChIKey:
SVEVUOYVTBCCIH-UHFFFAOYSA-N

Cite this record

CBID:323617 http://www.chembase.cn/molecule-323617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
IUPAC Traditional name
1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
Synonyms
2-(1H-pyrazol-4-yl)-5-[3-(1H-tetrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11457858 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 11.113623  H Acceptors
H Donor LogD (pH = 5.5) -1.653962 
LogD (pH = 7.4) -1.5459222  Log P -1.5442654 
Molar Refractivity 105.0659 cm3 Polarizability 30.495537 Å3
Polar Surface Area 121.27 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.7  LOG S -2.2 
Polar Surface Area 121.27 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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