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N-[3-(1,3-benzothiazol-2-yl)propyl]-1H-pyrazole-4-carboxamide

ChemBase ID: 470115
Molecular Formular: C14H14N4OS
Molecular Mass: 286.35216
Monoisotopic Mass: 286.08883209
SMILES and InChIs

SMILES:
n1c(sc2c1cccc2)CCCNC(=O)c1c[nH]nc1
Canonical SMILES:
O=C(c1c[nH]nc1)NCCCc1nc2c(s1)cccc2
InChI:
InChI=1S/C14H14N4OS/c19-14(10-8-16-17-9-10)15-7-3-6-13-18-11-4-1-2-5-12(11)20-13/h1-2,4-5,8-9H,3,6-7H2,(H,15,19)(H,16,17)
InChIKey:
KIBVQTUHQLWFAM-UHFFFAOYSA-N

Cite this record

CBID:470115 http://www.chembase.cn/molecule-470115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(1,3-benzothiazol-2-yl)propyl]-1H-pyrazole-4-carboxamide
IUPAC Traditional name
N-[3-(1,3-benzothiazol-2-yl)propyl]-1H-pyrazole-4-carboxamide
Synonyms
N-[3-(1,3-benzothiazol-2-yl)propyl]-1H-pyrazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33899002 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 9.019025  H Acceptors
H Donor LogD (pH = 5.5) 1.8150305 
LogD (pH = 7.4) 1.8050438  Log P 1.8152857 
Molar Refractivity 78.1852 cm3 Polarizability 30.388393 Å3
Polar Surface Area 70.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.09  LOG S -3.07 
Polar Surface Area 70.67 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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