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2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

ChemBase ID: 340888
Molecular Formular: C19H21N5O
Molecular Mass: 335.40294
Monoisotopic Mass: 335.17461032
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)cc(n[nH]1)C1CC1
Canonical SMILES:
O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1[nH]nc(c1)C1CC1
InChI:
InChI=1S/C19H21N5O/c25-19(17-10-16(22-23-17)12-7-8-12)24-9-3-4-13(11-24)18-20-14-5-1-2-6-15(14)21-18/h1-2,5-6,10,12-13H,3-4,7-9,11H2,(H,20,21)(H,22,23)
InChIKey:
JOYMATLVALDEKQ-UHFFFAOYSA-N

Cite this record

CBID:340888 http://www.chembase.cn/molecule-340888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
IUPAC Traditional name
2-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
Synonyms
2-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13943357 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Polar Surface Area 77.67 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 1.22  LOG S -2.69 
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 9.683  H Acceptors
H Donor LogD (pH = 5.5) 2.042827 
LogD (pH = 7.4) 2.2360916  Log P 2.2415223 
Molar Refractivity 95.4788 cm3 Polarizability 37.077797 Å3
Polar Surface Area 77.67 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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