2-[4-{4-[(Benzyloxy)carbonyl]piperazino}-5-chloro-6-oxo-1(6H)-pyridazinyl]acetic acid|2-(4-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid|(4-{4-[(benzyl...

基本信息

化学结构

分子式

C₁₈H₁₉ClN₄O₅

分子量

406.82026

精确质量

406.10439741

电荷

InChI

InChI=1S/C18H19ClN4O5/c19-16-14(10-20-23(17(16)26)11-15(24)25)21-6-8-22(9-7-21)18(27)28-12-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2,(H,24,25)

InChIKey

QELQPUOINUEWPT-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

计算属性

JChem

Acid pKa

3.630682

质子受体

质子供体

LogD (pH = 5.5)

-0.70726204

LogD (pH = 7.4)

-2.173355

Log P

1.1588736

摩尔折射率

101.9852

极化性

38.234753

极化表面积

102.75

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

别名

2-[4-{4-[(Benzyloxy)carbonyl]piperazino}-5-chloro-6-oxo-1(6H)-pyridazinyl]acetic acid[4-Piperazin-1-yl-5-chloro-6-oxo-6H-pyridazin-1-yl]acetic acid, N4-CBZ protected[4-{4-[(Benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxo-6H-pyridazin-1-yl]acetic acid

IUPAC标准名

2-(4-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid

IUPAC传统名

(4-{4-[(benzyloxy)carbonyl]piperazin-1-yl}-5-chloro-6-oxopyridazin-1-yl)acetic acid

名称和标识

数据登录号

MDL号

MFCD09864830

PubChem SID

162049135

PubChem CID

42544145