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2-[5-cyclopropyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine

ChemBase ID: 323079
Molecular Formular: C28H28N6O2
Molecular Mass: 480.56092
Monoisotopic Mass: 480.22737417
SMILES and InChIs

SMILES:
c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)c1ccccc1
Canonical SMILES:
COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)c1ccccc1
InChI:
InChI=1S/C28H28N6O2/c1-36-23-9-5-6-21(18-23)25-12-13-29-28(31-25)34-26(20-10-11-20)24(19-30-34)27(35)33-16-14-32(15-17-33)22-7-3-2-4-8-22/h2-9,12-13,18-20H,10-11,14-17H2,1H3
InChIKey:
LVNCVKZMNSRBDQ-UHFFFAOYSA-N

Cite this record

CBID:323079 http://www.chembase.cn/molecule-323079.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-cyclopropyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine
IUPAC Traditional name
2-[5-cyclopropyl-4-(4-phenylpiperazine-1-carbonyl)pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine
Synonyms
2-{5-cyclopropyl-4-[(4-phenyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine

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)
H Acceptors H Donor
LogD (pH = 5.5) 4.3456693  LogD (pH = 7.4) 4.3492613 
Log P 4.349307  Molar Refractivity 140.0209 cm3
Polarizability 53.35401 Å3 Polar Surface Area 76.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.31  LOG S -6.47 
Polar Surface Area 76.38 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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