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

ChemBase ID: 863188
Molecular Formular: C25H29N5O3
Molecular Mass: 447.52946
Monoisotopic Mass: 447.22703981
SMILES and InChIs

SMILES:
c1(c2c(n(n1)CC=C)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCOCC1
Canonical SMILES:
C=CCn1nc(c2c1CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N1CCOCC1
InChI:
InChI=1S/C25H29N5O3/c1-2-10-30-22-9-8-19(15-21(22)24(27-30)25(31)29-11-13-32-14-12-29)26-17-20-16-23(33-28-20)18-6-4-3-5-7-18/h2-7,16,19,26H,1,8-15,17H2
InChIKey:
MZUUKRRULGWBLU-UHFFFAOYSA-N

Cite this record

CBID:863188 http://www.chembase.cn/molecule-863188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(morpholine-4-carbonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
IUPAC Traditional name
3-(morpholine-4-carbonyl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
Synonyms
1-allyl-3-(4-morpholinylcarbonyl)-N-[(5-phenyl-3-isoxazolyl)methyl]-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) 0.0592409  LogD (pH = 7.4) 1.7921149 
Log P 2.490743  Molar Refractivity 137.8598 cm3
Polarizability 48.96672 Å3 Polar Surface Area 85.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.69  LOG S -5.04 
Polar Surface Area 85.42 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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