benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate|Benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydropyridazin-4-yl]piperazine-1-carboxylate|benzyl 4-[...

基本信息

化学结构

分子式

C₂₀H₂₃ClN₄O₅

分子量

434.87342

精确质量

434.13569754

电荷

InChI

InChI=1S/C20H23ClN4O5/c1-2-29-17(26)13-25-19(27)18(21)16(12-22-25)23-8-10-24(11-9-23)20(28)30-14-15-6-4-3-5-7-15/h3-7,12H,2,8-11,13-14H2,1H3

InChIKey

ZZGGBXQOENHJLN-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)Cn1ncc(c(c1=O)Cl)N1CCN(CC1)C(=O)OCc1ccccc1

Isomeric Smiles

c1(c(=O)n(ncc1N1CCN(C(=O)OCc2ccccc2)CC1)CC(=O)OCC)Cl

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

1.6615729

LogD (pH = 7.4)

1.6615756

Log P

1.6615756

摩尔折射率

111.5029

极化性

42.12284

极化表面积

91.75

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydropyridazin-4-yl]piperazine-1-carboxylate

IUPAC传统名

benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxopyridazin-4-yl]piperazine-1-carboxylate

别名

Benzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydropyridazin-4-yl]piperazine-1-carboxylate4-[5-Chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydropyridazin-4-yl]piperazine, N1-CBZ protectedBenzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1 ,6-dihydro-4-pyridazinyl]tetrahydro-1(2H)-pyrazinebenzyl 4-[5-chloro-1-(2-ethoxy-2-oxoethyl)-6-oxo-1,6-dihydro-4-pyridazinyl]tetrahydro-1(2H)-pyrazinecarboxylate

名称和标识

数据登录号

MDL号

MFCD09864828

PubChem SID

162048898

PubChem CID

42544121

数据登录号