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N-[(5-methylfuran-2-yl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

ChemBase ID: 320299
Molecular Formular: C22H30N4O2
Molecular Mass: 382.4992
Monoisotopic Mass: 382.23687622
SMILES and InChIs

SMILES:
c1(c2c(n(n1)CC=C)CCC(C2)NCc1oc(cc1)C)C(=O)N1CCCCC1
Canonical SMILES:
C=CCn1nc(c2c1CCC(C2)NCc1ccc(o1)C)C(=O)N1CCCCC1
InChI:
InChI=1S/C22H30N4O2/c1-3-11-26-20-10-8-17(23-15-18-9-7-16(2)28-18)14-19(20)21(24-26)22(27)25-12-5-4-6-13-25/h3,7,9,17,23H,1,4-6,8,10-15H2,2H3
InChIKey:
OSMUPPRQWMHUIM-UHFFFAOYSA-N

Cite this record

CBID:320299 http://www.chembase.cn/molecule-320299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(5-methylfuran-2-yl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
IUPAC Traditional name
N-[(5-methylfuran-2-yl)methyl]-3-(piperidine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
Synonyms
1-allyl-N-[(5-methyl-2-furyl)methyl]-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.16557586  LogD (pH = 7.4) 1.8876559 
Log P 2.8061736  Molar Refractivity 122.5344 cm3
Polarizability 41.811604 Å3 Polar Surface Area 63.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.32  LOG S -5.1 
Polar Surface Area 63.3 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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