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N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

ChemBase ID: 470148
Molecular Formular: C18H23N5O
Molecular Mass: 325.40812
Monoisotopic Mass: 325.19026038
SMILES and InChIs

SMILES:
c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N[C@H]1c2c(CC1)cccc2
Canonical SMILES:
N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N[C@@H]1CCc2c1cccc2
InChI:
InChI=1S/C18H23N5O/c19-13-6-8-14(9-7-13)23-11-17(21-22-23)18(24)20-16-10-5-12-3-1-2-4-15(12)16/h1-4,11,13-14,16H,5-10,19H2,(H,20,24)/t13-,14+,16-/m1/s1
InChIKey:
JXQNYQJXDMDDMU-IJEWVQPXSA-N

Cite this record

CBID:470148 http://www.chembase.cn/molecule-470148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
IUPAC Traditional name
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
Synonyms
1-(cis-4-aminocyclohexyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1H-1,2,3-triazole-4-carboxamide

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 11.822067  H Acceptors
H Donor LogD (pH = 5.5) -0.9731078 
LogD (pH = 7.4) -0.68514735  Log P 1.8936789 
Molar Refractivity 103.4561 cm3 Polarizability 35.25615 Å3
Polar Surface Area 85.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.89  LOG S -2.33 
Polar Surface Area 85.83 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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