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N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

ChemBase ID: 410164
Molecular Formular: C20H22N6O
Molecular Mass: 362.42828
Monoisotopic Mass: 362.18550935
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1nc2c([nH]1)ccc(c2C)C
Canonical SMILES:
O=C(c1[nH]nc(c1)c1cccn1C)NCCc1nc2c([nH]1)ccc(c2C)C
InChI:
InChI=1S/C20H22N6O/c1-12-6-7-14-19(13(12)2)23-18(22-14)8-9-21-20(27)16-11-15(24-25-16)17-5-4-10-26(17)3/h4-7,10-11H,8-9H2,1-3H3,(H,21,27)(H,22,23)(H,24,25)
InChIKey:
XFCXVJRITGRZLC-UHFFFAOYSA-N

Cite this record

CBID:410164 http://www.chembase.cn/molecule-410164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
IUPAC Traditional name
N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
Synonyms
N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

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 9.377243  H Acceptors
H Donor LogD (pH = 5.5) 2.2301183 
LogD (pH = 7.4) 2.8506768  Log P 2.8761375 
Molar Refractivity 105.5271 cm3 Polarizability 41.524654 Å3
Polar Surface Area 91.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.99  LOG S -3.54 
Polar Surface Area 91.39 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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