Home > Compound List > Compound details
 molecular structure
click picture or here to close

N-cyclopropyl-1-[(1s,4s)-4-(4-methylbenzamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

ChemBase ID: 320103
Molecular Formular: C20H25N5O2
Molecular Mass: 367.4448
Monoisotopic Mass: 367.20082507
SMILES and InChIs

SMILES:
c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2ccc(cc2)C)CC1)C(=O)NC1CC1
Canonical SMILES:
Cc1ccc(cc1)C(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1
InChI:
InChI=1S/C20H25N5O2/c1-13-2-4-14(5-3-13)19(26)21-16-8-10-17(11-9-16)25-12-18(23-24-25)20(27)22-15-6-7-15/h2-5,12,15-17H,6-11H2,1H3,(H,21,26)(H,22,27)/t16-,17+
InChIKey:
MXDGNUHPFSOOEI-CALCHBBNSA-N

Cite this record

CBID:320103 http://www.chembase.cn/molecule-320103.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-cyclopropyl-1-[(1s,4s)-4-(4-methylbenzamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
IUPAC Traditional name
N-cyclopropyl-1-[(1s,4s)-4-(4-methylbenzamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
Synonyms
N-cyclopropyl-1-{cis-4-[(4-methylbenzoyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 10960512 external link Add to cart
Data Source Data ID Price
ChemBridge
10960512 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Rotatable Bonds H Acceptors
H Donor Log P 1.13 
LOG S -5.72  Polar Surface Area 88.91 Å2
Lipinski's Rule of Five true  Acid pKa 11.836154 
H Acceptors H Donor
LogD (pH = 5.5) 2.4380734  LogD (pH = 7.4) 2.4380598 
Log P 2.4380739  Molar Refractivity 113.6294 cm3
Polarizability 38.357582 Å3 Polar Surface Area 88.91 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle