CAS 903550-26-5|1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole|1-(2-Tetrahydropyranyl)-1H-pyrazole-5-boronic acid pinacol ester|1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-y...

基本信息

化学结构

分子式

C₁₄H₂₃BN₂O₃

分子量

278.15502

精确质量

278.18017301

电荷

InChI

InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3

InChIKey

ZZRFDLHBMBHJTI-UHFFFAOYSA-N

Canonic Smiles

CC1(C)OB(OC1(C)C)c1ccnn1C1CCCCO1

Isomeric Smiles

c1(B2OC(C)(C)C(C)(C)O2)n(C2OCCCC2)ncc1

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

2.812094

LogD (pH = 7.4)

2.8121

Log P

2.8121

摩尔折射率

81.9033

极化性

29.99275

极化表面积

45.51

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

别名

1-(2-Tetrahydropyranyl)-1H-pyrazole-5-boronic acid pinacol ester1-(2-四氢吡喃基)-1H-吡唑-5-硼酸频哪酯1-(Tetrahydropyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-(2-Tetrahydropyranyl)-1H-pyrazole-5-boronic acid pinacol ester1-(Tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid, pinacol ester1-(2-四氢吡喃基)-1H-吡唑-5-硼酸频哪醇酯1-(Tetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-boronic acid pinacol ester1-(Tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-y)-1H-pyrazole

IUPAC传统名

1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

名称和标识

数据登录号

PubChem SID

CAS号

MDL号

PubChem CID