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3-(1-propyl-1H-1,2,4-triazol-3-yl)-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea

ChemBase ID: 470020
Molecular Formular: C15H23N7O
Molecular Mass: 317.38942
Monoisotopic Mass: 317.19640839
SMILES and InChIs

SMILES:
c1(ncn(n1)CCC)NC(=O)NCCc1c2c(n[nH]1)CCCC2
Canonical SMILES:
CCCn1cnc(n1)NC(=O)NCCc1[nH]nc2c1CCCC2
InChI:
InChI=1S/C15H23N7O/c1-2-9-22-10-17-14(21-22)18-15(23)16-8-7-13-11-5-3-4-6-12(11)19-20-13/h10H,2-9H2,1H3,(H,19,20)(H2,16,18,21,23)
InChIKey:
MQNFHPLLWTXGLC-UHFFFAOYSA-N

Cite this record

CBID:470020 http://www.chembase.cn/molecule-470020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1-propyl-1H-1,2,4-triazol-3-yl)-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea
IUPAC Traditional name
3-(1-propyl-1,2,4-triazol-3-yl)-1-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea
Synonyms
N-(1-propyl-1H-1,2,4-triazol-3-yl)-N'-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]urea

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 11.6838045  H Acceptors
H Donor LogD (pH = 5.5) 1.7344506 
LogD (pH = 7.4) 1.7352991  Log P 1.7353317 
Molar Refractivity 101.8918 cm3 Polarizability 32.491547 Å3
Polar Surface Area 100.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.86  LOG S -3.1 
Polar Surface Area 100.52 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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