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1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-phenyl-1,2,3,6-tetrahydropyridine

ChemBase ID: 450079
Molecular Formular: C18H19N3O
Molecular Mass: 293.36296
Monoisotopic Mass: 293.15281224
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)C1CC1)C(=O)N1CC=C(CC1)c1ccccc1
Canonical SMILES:
O=C(c1[nH]nc(c1)C1CC1)N1CCC(=CC1)c1ccccc1
InChI:
InChI=1S/C18H19N3O/c22-18(17-12-16(19-20-17)15-6-7-15)21-10-8-14(9-11-21)13-4-2-1-3-5-13/h1-5,8,12,15H,6-7,9-11H2,(H,19,20)
InChIKey:
XYXQNOGNJXYTHZ-UHFFFAOYSA-N

Cite this record

CBID:450079 http://www.chembase.cn/molecule-450079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-phenyl-1,2,3,6-tetrahydropyridine
IUPAC Traditional name
1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-phenyl-3,6-dihydro-2H-pyridine
Synonyms
1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30669929 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 9.6826315  H Acceptors
H Donor LogD (pH = 5.5) 2.5667233 
LogD (pH = 7.4) 2.564635  Log P 2.5668402 
Molar Refractivity 87.967 cm3 Polarizability 32.59514 Å3
Polar Surface Area 48.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.55  LOG S -3.52 
Polar Surface Area 48.99 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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