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5-{[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

ChemBase ID: 470300
Molecular Formular: C21H25N5O2
Molecular Mass: 379.4555
Monoisotopic Mass: 379.20082507
SMILES and InChIs

SMILES:
c1(c2c(n(n1)CC=C)CCC(C2)NCc1nn(c2c1cc(cc2)C)C)C(=O)O
Canonical SMILES:
C=CCn1nc(c2c1CCC(C2)NCc1nn(c2c1cc(C)cc2)C)C(=O)O
InChI:
InChI=1S/C21H25N5O2/c1-4-9-26-19-8-6-14(11-16(19)20(24-26)21(27)28)22-12-17-15-10-13(2)5-7-18(15)25(3)23-17/h4-5,7,10,14,22H,1,6,8-9,11-12H2,2-3H3,(H,27,28)
InChIKey:
WDTWXRTUMWNGBW-UHFFFAOYSA-N

Cite this record

CBID:470300 http://www.chembase.cn/molecule-470300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
IUPAC Traditional name
5-{[(1,5-dimethylindazol-3-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
Synonyms
1-allyl-5-{[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

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)
Polar Surface Area 84.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.04899 
H Acceptors H Donor
LogD (pH = 5.5) 0.624534  LogD (pH = 7.4) 0.61265975 
Log P 0.62503666  Molar Refractivity 130.9863 cm3
Polarizability 42.030704 Å3
Polar Surface Area 84.97 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 2.58  LOG S -4.17 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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