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N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(4H-1,2,4-triazol-4-yl)propanamide

ChemBase ID: 410209
Molecular Formular: C13H20N4O
Molecular Mass: 248.3241
Monoisotopic Mass: 248.16371128
SMILES and InChIs

SMILES:
n1(cnnc1)CCC(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
Canonical SMILES:
O=C(N[C@H]1CC[C@H]2[C@@H]1CCC2)CCn1cnnc1
InChI:
InChI=1S/C13H20N4O/c18-13(6-7-17-8-14-15-9-17)16-12-5-4-10-2-1-3-11(10)12/h8-12H,1-7H2,(H,16,18)/t10-,11-,12-/m0/s1
InChIKey:
ALCYLQUTFPMJDU-SRVKXCTJSA-N

Cite this record

CBID:410209 http://www.chembase.cn/molecule-410209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(4H-1,2,4-triazol-4-yl)propanamide
IUPAC Traditional name
N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-3-(1,2,4-triazol-4-yl)propanamide
Synonyms
N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-3-(4H-1,2,4-triazol-4-yl)propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.436101  H Acceptors
H Donor LogD (pH = 5.5) 0.23699065 
LogD (pH = 7.4) 0.23726277  Log P 0.23726624 
Molar Refractivity 69.8608 cm3 Polarizability 26.287024 Å3
Polar Surface Area 59.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.66  LOG S -1.57 
Polar Surface Area 59.81 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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