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N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

ChemBase ID: 865569
Molecular Formular: C19H28N6O
Molecular Mass: 356.46522
Monoisotopic Mass: 356.23245955
SMILES and InChIs

SMILES:
c1(NC(=O)N2CCN(Cc3ncccc3)CCC2)n(nc(c1)C)CCC
Canonical SMILES:
CCCn1nc(cc1NC(=O)N1CCCN(CC1)Cc1ccccn1)C
InChI:
InChI=1S/C19H28N6O/c1-3-9-25-18(14-16(2)22-25)21-19(26)24-11-6-10-23(12-13-24)15-17-7-4-5-8-20-17/h4-5,7-8,14H,3,6,9-13,15H2,1-2H3,(H,21,26)
InChIKey:
HYUPFDRNQMZJGI-UHFFFAOYSA-N

Cite this record

CBID:865569 http://www.chembase.cn/molecule-865569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
IUPAC Traditional name
N-(5-methyl-2-propylpyrazol-3-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
Synonyms
N-(3-methyl-1-propyl-1H-pyrazol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

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 13.225869  H Acceptors
H Donor LogD (pH = 5.5) 0.16328986 
LogD (pH = 7.4) 1.2757677  Log P 1.3479663 
Molar Refractivity 114.2609 cm3 Polarizability 39.05953 Å3
Polar Surface Area 66.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.32  LOG S -1.63 
Polar Surface Area 66.29 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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