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methyl 3-[(3-{[(2-fluorophenyl)methyl]carbamoyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino]propanoate

ChemBase ID: 350062
Molecular Formular: C20H25FN4O3
Molecular Mass: 388.4359032
Monoisotopic Mass: 388.1910689
SMILES and InChIs

SMILES:
c1(c2c(n(n1)C)CCC(C2)NCCC(=O)OC)C(=O)NCc1c(F)cccc1
Canonical SMILES:
COC(=O)CCNC1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F
InChI:
InChI=1S/C20H25FN4O3/c1-25-17-8-7-14(22-10-9-18(26)28-2)11-15(17)19(24-25)20(27)23-12-13-5-3-4-6-16(13)21/h3-6,14,22H,7-12H2,1-2H3,(H,23,27)
InChIKey:
LGJNMURESNXIEE-UHFFFAOYSA-N

Cite this record

CBID:350062 http://www.chembase.cn/molecule-350062.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[(3-{[(2-fluorophenyl)methyl]carbamoyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino]propanoate
IUPAC Traditional name
methyl 3-[(3-{[(2-fluorophenyl)methyl]carbamoyl}-1-methyl-4,5,6,7-tetrahydroindazol-5-yl)amino]propanoate
Synonyms
methyl N-(3-{[(2-fluorobenzyl)amino]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl)-beta-alaninate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.167702  H Acceptors
H Donor LogD (pH = 5.5) -1.3173702 
LogD (pH = 7.4) 0.114045896  Log P 1.7446656 
Molar Refractivity 114.5619 cm3 Polarizability 39.035152 Å3
Polar Surface Area 85.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.09  LOG S -5.37 
Polar Surface Area 85.25 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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