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1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine

ChemBase ID: 470304
Molecular Formular: C26H30N4O
Molecular Mass: 414.5426
Monoisotopic Mass: 414.2419616
SMILES and InChIs

SMILES:
c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CCC(C(=O)N2CCCC2)CC1
Canonical SMILES:
O=C(N1CCCC1)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C26H30N4O/c31-26(30-14-4-5-15-30)23-12-16-29(17-13-23)19-24-18-27-28-25(24)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h1-3,6-11,18,23H,4-5,12-17,19H2,(H,27,28)
InChIKey:
QQFCNTXHCLJCMK-UHFFFAOYSA-N

Cite this record

CBID:470304 http://www.chembase.cn/molecule-470304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
IUPAC Traditional name
1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidine-1-carbonyl)piperidine
Synonyms
1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-4-(1-pyrrolidinylcarbonyl)piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 14.473462  H Acceptors
H Donor LogD (pH = 5.5) 1.0143958 
LogD (pH = 7.4) 2.7283752  Log P 4.0184455 
Molar Refractivity 125.727 cm3 Polarizability 50.67361 Å3
Polar Surface Area 52.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.05  LOG S -4.49 
Polar Surface Area 52.23 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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