CAS 1073354-70-7|tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate|tert-butyl 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carbo...

基本信息

化学结构

分子式

C₁₆H₂₇BN₂O₄

分子量

322.20758

精确质量

322.20638775

电荷

InChI

InChI=1S/C16H27BN2O4/c1-10-12(17-22-15(6,7)16(8,9)23-17)11(2)19(18-10)13(20)21-14(3,4)5/h1-9H3

InChIKey

GNLNGVZPEKSDAR-UHFFFAOYSA-N

Canonic Smiles

Cc1nn(c(c1B1OC(C(O1)(C)C)(C)C)C)C(=O)OC(C)(C)C

Isomeric Smiles

n1(C(=O)OC(C)(C)C)c(c(B2OC(C(O2)(C)C)(C)C)c(n1)C)C

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

3.3974993

LogD (pH = 7.4)

3.3975

Log P

3.3975

摩尔折射率

83.8412

极化性

34.313805

极化表面积

62.58

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

tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate1-Boc-3,5-二甲基吡唑-4-硼酸频哪醇酯1-Boc-3,5-dimethylpyrazole-4-boronic acid pinacol ester1-(tert-Butoxycarbonyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole3,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester, N1-BOC protected

IUPAC传统名

tert-butyl 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate

IUPAC标准名

tert-butyl 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate

名称和标识

数据登录号

CAS号

1073354-70-7

MDL号

MFCD09027070

PubChem SID

16204281024885778