-
N-(1-{7-[(2-chloro-6-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
-
ChemBase ID:
360333
-
Molecular Formular:
C20H21ClFN5O2
-
Molecular Mass:
417.8644432
-
Monoisotopic Mass:
417.13678084
-
SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(Cc1c(F)cccc1Cl)CC2)C(NC(=O)c1occc1)C
Canonical SMILES:
O=C(c1ccco1)NC(c1nnc2n1CCN(CC2)Cc1c(F)cccc1Cl)C
InChI:
InChI=1S/C20H21ClFN5O2/c1-13(23-20(28)17-6-3-11-29-17)19-25-24-18-7-8-26(9-10-27(18)19)12-14-15(21)4-2-5-16(14)22/h2-6,11,13H,7-10,12H2,1H3,(H,23,28)
InChIKey:
FJGCMKLSCNLAOW-UHFFFAOYSA-N
-
Cite this record
CBID:360333 http://www.chembase.cn/molecule-360333.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-(1-{7-[(2-chloro-6-fluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
|
|
|
IUPAC Traditional name
|
N-(1-{7-[(2-chloro-6-fluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)furan-2-carboxamide
|
|
|
Synonyms
|
N-{1-[7-(2-chloro-6-fluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-furamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.987584
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
-6.5152027E-4
|
LogD (pH = 7.4)
|
1.7016903
|
Log P
|
2.1702378
|
Molar Refractivity
|
109.1591 cm3
|
Polarizability
|
40.329636 Å3
|
Polar Surface Area
|
76.19 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
1.62
|
LOG S
|
-4.24
|
Polar Surface Area
|
76.19 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent