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methyl 3-{[5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate

ChemBase ID: 470615
Molecular Formular: C23H27N5O3S
Molecular Mass: 453.55718
Monoisotopic Mass: 453.18346075
SMILES and InChIs

SMILES:
c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)CC1CC1)C(=O)NCCC(=O)OC
Canonical SMILES:
COC(=O)CCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)CC1CC1
InChI:
InChI=1S/C23H27N5O3S/c1-31-21(29)8-10-24-23(30)22-16-13-27(11-9-18(16)28(26-22)12-15-6-7-15)14-20-25-17-4-2-3-5-19(17)32-20/h2-5,15H,6-14H2,1H3,(H,24,30)
InChIKey:
VIGHXHHKFWSMFQ-UHFFFAOYSA-N

Cite this record

CBID:470615 http://www.chembase.cn/molecule-470615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-{[5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
IUPAC Traditional name
methyl 3-{[5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]formamido}propanoate
Synonyms
methyl N-{[5-(1,3-benzothiazol-2-ylmethyl)-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-beta-alaninate

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 14.107037  H Acceptors
H Donor LogD (pH = 5.5) 1.3728545 
LogD (pH = 7.4) 2.0892274  Log P 2.1131904 
Molar Refractivity 132.9101 cm3 Polarizability 47.65453 Å3
Polar Surface Area 89.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.67  LOG S -5.42 
Polar Surface Area 89.35 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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