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4-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

ChemBase ID: 340844
Molecular Formular: C17H26N4O3
Molecular Mass: 334.41334
Monoisotopic Mass: 334.20049071
SMILES and InChIs

SMILES:
N1(C(=O)CCN(Cc2c(n[nH]c2)C(=O)O)CC1C(C)C)CC1CC1
Canonical SMILES:
CC(C1CN(CCC(=O)N1CC1CC1)Cc1c[nH]nc1C(=O)O)C
InChI:
InChI=1S/C17H26N4O3/c1-11(2)14-10-20(9-13-7-18-19-16(13)17(23)24)6-5-15(22)21(14)8-12-3-4-12/h7,11-12,14H,3-6,8-10H2,1-2H3,(H,18,19)(H,23,24)
InChIKey:
DXUSKFVYOZNDNH-UHFFFAOYSA-N

Cite this record

CBID:340844 http://www.chembase.cn/molecule-340844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
IUPAC Traditional name
4-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
Synonyms
4-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

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 2.8022382  H Acceptors
H Donor LogD (pH = 5.5) -1.1974871 
LogD (pH = 7.4) -1.3171092  Log P -1.1977599 
Molar Refractivity 90.9593 cm3 Polarizability 34.7307 Å3
Polar Surface Area 89.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.0  LOG S -2.49 
Polar Surface Area 89.53 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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