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1-cycloheptyl-N-[2-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

ChemBase ID: 398922
Molecular Formular: C18H25N5O2
Molecular Mass: 343.4234
Monoisotopic Mass: 343.20082507
SMILES and InChIs

SMILES:
c1(nnn(c1)C1CCCCCC1)C(=O)NCC(Oc1cnccc1)C
Canonical SMILES:
CC(Oc1cccnc1)CNC(=O)c1nnn(c1)C1CCCCCC1
InChI:
InChI=1S/C18H25N5O2/c1-14(25-16-9-6-10-19-12-16)11-20-18(24)17-13-23(22-21-17)15-7-4-2-3-5-8-15/h6,9-10,12-15H,2-5,7-8,11H2,1H3,(H,20,24)
InChIKey:
CTLDBUCWZMTXSE-UHFFFAOYSA-N

Cite this record

CBID:398922 http://www.chembase.cn/molecule-398922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cycloheptyl-N-[2-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
IUPAC Traditional name
1-cycloheptyl-N-[2-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
Synonyms
1-cycloheptyl-N-[2-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 22576829 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)
Acid pKa 11.691853  H Acceptors
H Donor LogD (pH = 5.5) 2.499366 
LogD (pH = 7.4) 2.5662272  Log P 2.567188 
Molar Refractivity 105.3508 cm3 Polarizability 36.10616 Å3
Polar Surface Area 81.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.62  LOG S -5.0 
Polar Surface Area 81.93 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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