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1-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(4-chloro-1H-pyrazol-1-yl)ethan-1-one

ChemBase ID: 470423
Molecular Formular: C20H22ClN5O
Molecular Mass: 383.87458
Monoisotopic Mass: 383.15128803
SMILES and InChIs

SMILES:
c1(c([nH]nc1)C1CCN(C(=O)Cn2ncc(c2)Cl)CC1)Cc1ccccc1
Canonical SMILES:
Clc1cnn(c1)CC(=O)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
InChI:
InChI=1S/C20H22ClN5O/c21-18-12-23-26(13-18)14-19(27)25-8-6-16(7-9-25)20-17(11-22-24-20)10-15-4-2-1-3-5-15/h1-5,11-13,16H,6-10,14H2,(H,22,24)
InChIKey:
YLLVPFONWBHEPD-UHFFFAOYSA-N

Cite this record

CBID:470423 http://www.chembase.cn/molecule-470423.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(4-chloro-1H-pyrazol-1-yl)ethan-1-one
IUPAC Traditional name
1-[4-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(4-chloropyrazol-1-yl)ethanone
Synonyms
4-(4-benzyl-1H-pyrazol-5-yl)-1-[(4-chloro-1H-pyrazol-1-yl)acetyl]piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33951970 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.830124  H Acceptors
H Donor LogD (pH = 5.5) 2.6326244 
LogD (pH = 7.4) 2.6327562  Log P 2.632758 
Molar Refractivity 117.6311 cm3 Polarizability 40.173473 Å3
Polar Surface Area 66.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.4  LOG S -4.9 
Polar Surface Area 66.81 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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