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1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

ChemBase ID: 340030
Molecular Formular: C20H25N7O
Molecular Mass: 379.4588
Monoisotopic Mass: 379.21205846
SMILES and InChIs

SMILES:
n1(nnnc1C)c1cc(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)ccc1
Canonical SMILES:
O=C(c1cccc(c1)n1nnnc1C)N1CCC(CC1)c1[nH]nc(c1)C(C)C
InChI:
InChI=1S/C20H25N7O/c1-13(2)18-12-19(23-22-18)15-7-9-26(10-8-15)20(28)16-5-4-6-17(11-16)27-14(3)21-24-25-27/h4-6,11-13,15H,7-10H2,1-3H3,(H,22,23)
InChIKey:
CNFYUEFKZLEBQC-UHFFFAOYSA-N

Cite this record

CBID:340030 http://www.chembase.cn/molecule-340030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
IUPAC Traditional name
4-(5-isopropyl-2H-pyrazol-3-yl)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
Synonyms
4-(3-isopropyl-1H-pyrazol-5-yl)-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.736057  H Acceptors
H Donor LogD (pH = 5.5) 2.2232463 
LogD (pH = 7.4) 2.2240303  Log P 2.2240403 
Molar Refractivity 110.5258 cm3 Polarizability 40.583473 Å3
Polar Surface Area 92.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.6  LOG S -3.33 
Polar Surface Area 92.59 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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