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2-methoxy-N-({5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

ChemBase ID: 866135
Molecular Formular: C19H30N6O2
Molecular Mass: 374.4805
Monoisotopic Mass: 374.24302423
SMILES and InChIs

SMILES:
c1(c(nn(c1)CCC)C)CN1Cc2n(nc(c2)CNC(=O)COC)CCC1
Canonical SMILES:
CCCn1nc(c(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)COC)C
InChI:
InChI=1S/C19H30N6O2/c1-4-6-24-12-16(15(2)21-24)11-23-7-5-8-25-18(13-23)9-17(22-25)10-20-19(26)14-27-3/h9,12H,4-8,10-11,13-14H2,1-3H3,(H,20,26)
InChIKey:
KWWCRJXFIAKYEH-UHFFFAOYSA-N

Cite this record

CBID:866135 http://www.chembase.cn/molecule-866135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-N-({5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
IUPAC Traditional name
2-methoxy-N-({5-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
Synonyms
2-methoxy-N-({5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66801517 external link Add to cart
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 12.866944  H Acceptors
H Donor LogD (pH = 5.5) -1.6984581 
LogD (pH = 7.4) -0.119305395  Log P 0.16593765 
Molar Refractivity 127.5065 cm3 Polarizability 39.945415 Å3
Polar Surface Area 77.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.61  LOG S -2.72 
Polar Surface Area 77.21 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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