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3-(azepane-1-carbonyl)-1-ethyl-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

ChemBase ID: 370813
Molecular Formular: C28H40N4O2
Molecular Mass: 464.6428
Monoisotopic Mass: 464.31512654
SMILES and InChIs

SMILES:
c1(c2c(n(n1)CC)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCCCC1
Canonical SMILES:
CCn1nc(c2c1CCC(C2)NCC1(CCOCC1)c1ccccc1)C(=O)N1CCCCCC1
InChI:
InChI=1S/C28H40N4O2/c1-2-32-25-13-12-23(20-24(25)26(30-32)27(33)31-16-8-3-4-9-17-31)29-21-28(14-18-34-19-15-28)22-10-6-5-7-11-22/h5-7,10-11,23,29H,2-4,8-9,12-21H2,1H3
InChIKey:
WYNRBSMOCDXPFQ-UHFFFAOYSA-N

Cite this record

CBID:370813 http://www.chembase.cn/molecule-370813.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(azepane-1-carbonyl)-1-ethyl-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
IUPAC Traditional name
3-(azepane-1-carbonyl)-1-ethyl-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
Synonyms
3-(1-azepanylcarbonyl)-1-ethyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)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) 0.607777  LogD (pH = 7.4) 1.3269413 
Log P 3.8256109  Molar Refractivity 148.3547 cm3
Polarizability 52.43662 Å3 Polar Surface Area 59.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.59  LOG S -5.53 
Polar Surface Area 59.39 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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