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methyl N-({[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]carbamoyl}methyl)carbamate

ChemBase ID: 323806
Molecular Formular: C20H21FN4O4
Molecular Mass: 400.4035432
Monoisotopic Mass: 400.15468339
SMILES and InChIs

SMILES:
n1n(c2c(c1NC(=O)CNC(=O)OC)c(OC(C)C)ccc2)c1ccc(cc1)F
Canonical SMILES:
COC(=O)NCC(=O)Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F
InChI:
InChI=1S/C20H21FN4O4/c1-12(2)29-16-6-4-5-15-18(16)19(23-17(26)11-22-20(27)28-3)24-25(15)14-9-7-13(21)8-10-14/h4-10,12H,11H2,1-3H3,(H,22,27)(H,23,24,26)
InChIKey:
HVKHVEKLHVULMK-UHFFFAOYSA-N

Cite this record

CBID:323806 http://www.chembase.cn/molecule-323806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl N-({[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]carbamoyl}methyl)carbamate
IUPAC Traditional name
methyl N-({[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]carbamoyl}methyl)carbamate
Synonyms
methyl (2-{[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]amino}-2-oxoethyl)carbamate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 11.076709  H Acceptors
H Donor LogD (pH = 5.5) 3.1825294 
LogD (pH = 7.4) 3.1824448  Log P 3.1825316 
Molar Refractivity 106.198 cm3 Polarizability 41.25348 Å3
Polar Surface Area 94.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.52  LOG S -5.12 
Polar Surface Area 94.48 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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