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N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

ChemBase ID: 340988
Molecular Formular: C26H33N5OS
Molecular Mass: 463.63812
Monoisotopic Mass: 463.2405817
SMILES and InChIs

SMILES:
c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1sc2c(c1)cccc2)C)C(=O)N1CCN(CC1)C
Canonical SMILES:
C=CCn1nc(c2c1CCC(C2)N(Cc1cc2c(s1)cccc2)C)C(=O)N1CCN(CC1)C
InChI:
InChI=1S/C26H33N5OS/c1-4-11-31-23-10-9-20(29(3)18-21-16-19-7-5-6-8-24(19)33-21)17-22(23)25(27-31)26(32)30-14-12-28(2)13-15-30/h4-8,16,20H,1,9-15,17-18H2,2-3H3
InChIKey:
ZZIDDQALXRQRKE-UHFFFAOYSA-N

Cite this record

CBID:340988 http://www.chembase.cn/molecule-340988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
IUPAC Traditional name
N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
Synonyms
1-allyl-N-(1-benzothien-2-ylmethyl)-N-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13955080 external link Add to cart
Data Source Data ID Price
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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) -0.6095347  LogD (pH = 7.4) 1.8670174 
Log P 3.9346313  Molar Refractivity 147.3208 cm3
Polarizability 52.72227 Å3 Polar Surface Area 44.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.14  LOG S -4.2 
Polar Surface Area 44.61 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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