3-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid|5-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)pyrazol-4-yl]-2H-pyrazole-3-carboxylic acid|3',5'-Dimethyl-1'-(2-m...

基本信息

化学结构

分子式

C₁₃H₁₆N₄O₂

分子量

260.29174

精确质量

260.12732577

电荷

InChI

InChI=1S/C13H16N4O2/c1-7(2)6-17-9(4)12(8(3)16-17)10-5-11(13(18)19)15-14-10/h5H,1,6H2,2-4H3,(H,14,15)(H,18,19)

InChIKey

DRPHFKGUEQLNCE-UHFFFAOYSA-N

Canonic Smiles

CC(=C)Cn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C

Isomeric Smiles

c1(c2c(n(nc2C)CC(=C)C)C)cc([nH]n1)C(=O)O

计算属性

Enamine提供

CLogP

1.91

质子供体

极化表面积

83.80

可自由旋转的化学键

JChem

Log P

1.02

LogD (pH = 7.4)

-1.76

LogD (pH = 5.5)

-0.39

可自由旋转的化学键

质子供体

质子受体

极化表面积

83.80

摩尔折射率

极化性

27.79

Acid pKa

3.70

里宾斯基五规则

true

LOG S

-1.98

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

3-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-pyrazole-5-carboxylic acid 3',5'-dimethyl-1'-(2-methylprop-2-en-1-yl)-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid

IUPAC传统名

5-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)pyrazol-4-yl]-2H-pyrazole-3-carboxylic acid 3',5'-dimethyl-1'-(2-methylprop-2-en-1-yl)-1H-[3,4'-bipyrazole]-5-carboxylic acid

别名

3',5'-Dimethyl-1'-(2-methyl-allyl)-1H,1'H-[3,4']-bipyrazolyl-5-carboxylic acid3',5'-dimethyl-1'-(2-methylallyl)-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid3',5'-dimethyl-1'-(2-methylprop-2-en-1-yl)-1H,1'H-3,4'-bipyrazole-5-carboxylic acid

名称和标识

数据登录号

PubChem CID

3163614

PubChem SID

160980958

MDL号

MFCD07186520

数据登录号

化合物性质

安全信息

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